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Chemical ID: 7456763

CN(C)c1ccc(cc1)C2C(=C(c3ccc4c(c3)OCCO4)[O-])C(=O)C(=O)N2CCC[NH+]5CCOCC5

Chemical ID:

7456763

Name [?]:

[2-(4-dimethylaminophenyl)-1-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]-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)N2CCC[NH+]5CCOCC5

InChi [?]:

InChI=1/C28H33N3O6/c1-29(2)21-7-4-19(5-8-21)25-24(26(32)20-6-9-22-23(18-20)37-17-16-36-22)27(33)28(34)31(25)11-3-10-30-12-14-35-15-13-30/h4-9,18,25,32H,3,10-17H2,1-2H3

InChi Info:

AuxInfo=1/1/N:1,3,30,6,8,14,5,9,15,31,29,33,37,34,36,21,20,18,7,13,4,16,17,11,10,12,24,26,2,32,28,23,25,27,35,22,19/E:(1,2)(4,5)(7,8)(12,13)(14,15)/rA:37cCNCCCCCCCCCCCCCCCCOCCOO-COCONCCCN+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;s35;s32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₃N₃O₆
All Atoms:	70
Heavy Atoms:	37
Chiral Atoms:	None

ZAP Information [?]

Total:	-42.0815
Area:	733.015
Solvation:	-60.4068
Coulombic:	-30.1606

Bond Count [?]

All:	41
Single:	32
Double:	9
Rotors:	7
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	2.19
LogP (Chemaxon):	None

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