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Chemical ID: 7452253

CCCCCOc1ccc(cc1)C2C(=C(c3ccc4c(c3)OCCO4)[O-])C(=O)C(=O)N2CCC[NH+](CC)CC

Chemical ID:

7452253

Name [?]:

[1-(3-diethylammoniopropyl)-4,5-dioxo-2-(4-pentoxyphenyl)-pyrrolidin-3-ylidene]-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)methanolate

SMILES [?]:

CCCCCOc1ccc(cc1)C2C(=C(c3ccc4c(c3)OCCO4)[O-])C(=O)C(=O)N2CCC[NH+](CC)CC

InChi [?]:

InChI=1/C31H40N2O6/c1-4-7-8-18-37-24-13-10-22(11-14-24)28-27(29(34)23-12-15-25-26(21-23)39-20-19-38-25)30(35)31(36)33(28)17-9-16-32(5-2)6-3/h10-15,21,28,34H,4-9,16-20H2,1-3H3

InChi Info:

AuxInfo=1/1/N:1,37,39,2,36,38,3,4,33,9,11,17,8,12,18,34,32,5,24,23,21,10,16,7,19,20,14,13,15,27,29,35,31,26,28,30,6,25,22/E:(2,3)(5,6)(10,11)(13,14)/rA:39cCCCCCOCCCCCCCCCCCCCCCOCCOO-COCONCCCN+CCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;s13;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s23;s19s24;s15;s14;d27;s27;d29;s13s29;s31;s32;s33;s34;s35;s36;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₄₀N₂O₆
All Atoms:	79
Heavy Atoms:	39
Chiral Atoms:	1

ZAP Information [?]

Total:	-38.5232
Area:	813.378
Solvation:	-58.8576
Coulombic:	-27.0447

Bond Count [?]

All:	42
Single:	33
Double:	9
Rotors:	13
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	536.659
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	5.07
LogP (Chemaxon):	-0.17

Name Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value