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Chemical ID: 7449328

CN(C)c1ccc(cc1)C2C(=C(c3ccc4c(c3)OCCO4)[O-])C(=O)C(=O)N2CC[NH+]5CCOCC5

Chemical ID:

7449328

Name [?]:

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

SMILES [?]:

CN(C)c1ccc(cc1)C2C(=C(c3ccc4c(c3)OCCO4)[O-])C(=O)C(=O)N2CC[NH+]5CCOCC5

InChi [?]:

InChI=1/C27H31N3O6/c1-28(2)20-6-3-18(4-7-20)24-23(25(31)19-5-8-21-22(17-19)36-16-15-35-21)26(32)27(33)30(24)10-9-29-11-13-34-14-12-29/h3-8,17,24,31H,9-16H2,1-2H3

InChi Info:

AuxInfo=1/1/N:1,3,6,8,14,5,9,15,30,29,32,36,33,35,21,20,18,7,13,4,16,17,11,10,12,24,26,2,31,28,23,25,27,34,22,19/E:(1,2)(3,4)(6,7)(11,12)(13,14)/rA:36cCNCCCCCCCCCCCCCCCCOCCOO-COCONCCN+CCOCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;w11;s12;s13;d14;s15;d16;d13s17;s17;s19;s20;s16s21;s12;s11;d24;s24;d26;s10s26;s28;s29;s30;s31;s32;s33;s34;s31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₁N₃O₆
All Atoms:	67
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	-40.8579
Area:	704.288
Solvation:	-58.4651
Coulombic:	-31.3152

Bond Count [?]

All:	40
Single:	31
Double:	9
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	493.552
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	1.84
LogP (Chemaxon):	-0.22

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value