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Chemical ID: 7017711

CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CCCN(CC)CC)O

Chemical ID:

7017711

Name [?]:

4-(3-butoxybenzoyl)-1-(3-diethylaminopropyl)-3-hydroxy-5-(4-nitrophenyl)-5H-pyrrol-2-one

SMILES [?]:

CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CCCN(CC)CC)O

InChi [?]:

InChI=1/C28H35N3O6/c1-4-7-18-37-23-11-8-10-21(19-23)26(32)24-25(20-12-14-22(15-13-20)31(35)36)30(28(34)27(24)33)17-9-16-29(5-2)6-3/h8,10-15,19,25,33H,4-7,9,16-18H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,34,36,2,33,35,3,8,30,9,7,21,25,22,24,31,29,4,11,20,10,23,6,14,19,12,15,16,32,18,26,13,37,17,27,28,5/E:(2,3)(5,6)(12,13)(14,15)(35,36)/CRV:31.5/rA:37cCCCCOCCCCCCCOCCCONCCCCCCCN+OO-CCCNCCCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s23;d26;s26;s18;s29;s30;s31;s32;s33;s32;s35;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₅N₃O₆
All Atoms:	72
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	9.39477
Area:	820.27
Solvation:	-11.112
Coulombic:	-67.5043

Bond Count [?]

All:	39
Single:	29
Double:	10
Rotors:	14
Chiral:	0
Rigid Segments:	11

Chemical Properties

Molecular Weight:	509.594
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	5.29
LogP (Chemaxon):	0.9

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