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Chemical ID: 6046594

CCCCCCCCCCCCCCCC(=O)NCC(COP(=O)([O-])OCC[N+](C)(C)C)OC

Chemical ID:

6046594

Name [?]:

2-[(3-hexadecanoylamino-2-methoxy-propoxy)-oxido-phosphoryl]oxyethyl-trimethyl-ammonium

SMILES [?]:

CCCCCCCCCCCCCCCC(=O)NCC(COP(=O)([O-])OCC[N+](C)(C)C)OC

InChi [?]:

InChI=1/C25H53N2O6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)26-22-24(31-5)23-33-34(29,30)32-21-20-27(2,3)4/h24H,6-23H2,1-5H3,(H-,26,28,29,30)

InChi Info:

AuxInfo=1/2/N:1,30,31,32,34,2,3,4,5,6,7,8,9,10,11,12,13,14,15,28,27,19,21,20,16,18,29,17,24,25,33,26,22,23/E:(2,3,4)(29,30)/CRV:27+1,30-1/rA:34cCCCCCCCCCCCCCCCCONCCCOPOO-OCCN+CCCOC/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;d16;s16;s18;s19;s20;s21;s22;d23;s23;s23;s26;s27;s28;s29;s29;s29;s20;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₅₃N₂O₆P
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	2

ZAP Information [?]

Total:	-15.7866
Area:	901.448
Solvation:	-38.3227
Coulombic:	-54.3236

Bond Count [?]

All:	33
Single:	31
Double:	2
Rotors:	25
Chiral:	0
Rigid Segments:	14

Chemical Properties

Molecular Weight:	508.672
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	2.89
LogP (Chemaxon):	-0.68

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value