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Chemical ID: 5653116

Cc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)c4ccc(cc4)N(C)C)[O-]

Chemical ID:

5653116

Name [?]:

[2-(4-dimethylaminophenyl)-1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-4,5-dioxo-pyrrolidin-3-ylidene]-(p-tolyl)methanolate

SMILES [?]:

Cc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)c4ccc(cc4)N(C)C)[O-]

InChi [?]:

InChI=1/C26H31N3O4/c1-18-4-6-20(7-5-18)24(30)22-23(19-8-10-21(11-9-19)27(2)3)29(26(32)25(22)31)13-12-28-14-16-33-17-15-28/h4-11,23,30H,12-17H2,1-3H3

InChi Info:

AuxInfo=1/1/N:1,31,32,3,7,4,6,25,29,26,28,17,16,19,23,20,22,2,24,5,27,9,10,8,14,12,30,18,11,33,15,13,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/rA:33cCCCCCCCCCCNCOCOCCN+CCOCCCCCCCCNCCO-/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;s10;s11;d12;s9s12;d14;s11;s16;s17;s18;s19;s20;s21;s18s22;s10;s24;d25;s26;d27;d24s28;s27;s30;s30;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₁N₃O₄
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	-41.1236
Area:	653.487
Solvation:	-57.4608
Coulombic:	-14.9111

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	449.542
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	2.65
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