ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3967091

CC(C)[N+](C)(CCC(c1ccccc1)(c2ccccc2)C(=O)N)C(C)C

Chemical ID:

3967091

Name [?]:

(3-carbamoyl-3,3-diphenyl-propyl)-diisopropyl-methyl-ammonium

SMILES [?]:

CC(C)[N+](C)(CCC(c1ccccc1)(c2ccccc2)C(=O)N)C(C)C

InChi [?]:

InChI=1/C23H32N2O/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26)/p+1

InChi Info:

AuxInfo=1/5/N:1,3,25,26,5,12,18,11,13,17,19,10,14,16,20,7,6,2,24,9,15,21,8,23,4,22/E:(1,2,3,4)(6,7)(8,9,10,11)(12,13,14,15)(18,19)(20,21)/CRV:25+1,26-1/rA:26nCCCN+CCCCCCCCCCCCCCCCCONCCC/rB:s1;s2;s2;s4;s4;s6;s7;s8;s9;d10;s11;d12;d9s13;s8;s15;d16;s17;d18;d15s19;s8;d21;s21;s4;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₃₃N₂O+
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	-14.0066
Area:	542.51
Solvation:	-27.5694
Coulombic:	-4.98577

Bond Count [?]

All:	27
Single:	20
Double:	7
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	353.521
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.38
LogP (Chemaxon):	-0.05

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