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Chemical ID: 4563086

C[N+]1(CCc2cc3c(c(c2C1C(=O)NC(c4ccccc4)c5ccccc5)OC)OCO3)CC(=O)N

Chemical ID:

4563086

Name [?]:

None

SMILES [?]:

C[N+]1(CCc2cc3c(c(c2C1C(=O)NC(c4ccccc4)c5ccccc5)OC)OCO3)CC(=O)N

InChi [?]:

InChI=1/C28H29N3O5/c1-31(16-22(29)32)14-13-20-15-21-26(36-17-35-21)27(34-2)23(20)25(31)28(33)30-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,15,24-25H,13-14,16-17H2,1-2H3,(H2-,29,30,32,33)/p+1

InChi Info:

AuxInfo=1/6/N:1,29,19,25,18,20,24,26,17,21,23,27,4,3,6,33,31,16,22,5,7,34,10,15,11,8,9,12,36,14,2,35,13,28,32,30/E:(3,4)(5,6,7,8)(9,10,11,12)(18,19)/CRV:31+1,33-1/rA:36cCN+CCCCCCCCCCONCCCCCCCCCCCCCOCOCOCCON/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s2s10;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s15;s22;d23;s24;d25;d22s26;s9;s28;s8;s30;s7s31;s2;s33;d34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₀N₃O₅₊
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	2

ZAP Information [?]

Total:	-15.2183
Area:	644.323
Solvation:	-31.3263
Coulombic:	-44.6133

Bond Count [?]

All:	40
Single:	29
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	488.555
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	0.99
LogP (Chemaxon):	-1.81

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value