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Chemical ID: 7445571

CC[NH+](CC)CCCN1C(C(=C(c2ccc3c(c2)OCCO3)[O-])C(=O)C1=O)c4ccc(cc4)N(C)C

Chemical ID:

7445571

Name [?]:

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

SMILES [?]:

CC[NH+](CC)CCCN1C(C(=C(c2ccc3c(c2)OCCO3)[O-])C(=O)C1=O)c4ccc(cc4)N(C)C

InChi [?]:

InChI=1/C28H35N3O5/c1-5-30(6-2)14-7-15-31-25(19-8-11-21(12-9-19)29(3)4)24(27(33)28(31)34)26(32)20-10-13-22-23(18-20)36-17-16-35-22/h8-13,18,25,32H,5-7,14-17H2,1-4H3

InChi Info:

AuxInfo=1/1/N:1,5,35,36,2,4,7,29,33,14,30,32,15,6,8,21,20,18,28,13,31,16,17,11,10,12,24,26,34,3,9,23,25,27,22,19/E:(1,2)(3,4)(5,6)(8,9)(11,12)/rA:36cCCN+CCCCCNCCCCCCCCCOCCOO-COCOCCCCCCNCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;w11;s12;s13;d14;s15;d16;d13s17;s17;s19;s20;s16s21;s12;s11;d24;s9s24;d26;s10;s28;d29;s30;d31;d28s32;s31;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₅N₃O₅
All Atoms:	71
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	-39.7004
Area:	693.715
Solvation:	-57.0432
Coulombic:	-25.7899

Bond Count [?]

All:	39
Single:	30
Double:	9
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	493.595
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.44
LogP (Chemaxon):	-1.23

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value