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Chemical ID: 5693426

CCCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccc(cc3)C(C)C)[O-]

Chemical ID:

5693426

Name [?]:

[1-(3-dimethylammoniopropyl)-2-(4-isopropylphenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(4-propoxyphenyl)-methanolate

SMILES [?]:

CCCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccc(cc3)C(C)C)[O-]

InChi [?]:

InChI=1/C28H36N2O4/c1-6-18-34-23-14-12-22(13-15-23)26(31)24-25(21-10-8-20(9-11-21)19(2)3)30(28(33)27(24)32)17-7-16-29(4)5/h8-15,19,25,31H,6-7,16-18H2,1-5H3

InChi Info:

AuxInfo=1/1/N:1,32,33,23,24,2,20,27,29,26,30,7,9,6,10,21,19,3,31,28,25,8,5,12,13,11,17,15,22,14,34,18,16,4/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15)/rA:34cCCCOCCCCCCCCCNCOCOCCCN+CCCCCCCCCCCO-/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;s14;d15;s12s15;d17;s14;s19;s20;s21;s22;s22;s13;s25;d26;s27;d28;d25s29;s28;s31;s31;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₆N₂O₄
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-41.0247
Area:	682.099
Solvation:	-58.0772
Coulombic:	-11.5219

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	464.597
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.87
LogP (Chemaxon):	0.74

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