[1-carboxy-4-[4-[2-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]anilino]-4-oxobutyl]azanium

C29H37N3O5+2 — CID 132941594

IUPAC[1-carboxy-4-[4-[2-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]anilino]-4-oxobutyl]azanium
SMILESCCOC(=O)CCC[N+]1=C(C=Cc2ccc(NC(=O)CCC([NH3+])C(=O)O)cc2)C(C)(C)c2ccccc21
InChIInChI=1S/C29H35N3O5/c1-4-37-27(34)10-7-19-32-24-9-6-5-8-22(24)29(2,3)25(32)17-13-20-11-14-21(15-12-20)31-26(33)18-16-23(30)28(35)36/h5-6,8-9,11-15,17,23H,4,7,10,16,18-19,30H2,1-3H3,(H,35,36)/p+2
InChIKeyAZJRZKNGVODIPC-UHFFFAOYSA-P
MW507.63 g/mol
LogP3.53
Rot. Bonds12

About [1-carboxy-4-[4-[2-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]anilino]-4-oxobutyl]azanium

[1-carboxy-4-[4-[2-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]anilino]-4-oxobutyl]azanium (PubChem CID 132941594) has the molecular formula C29H37N3O5+2 and a molecular weight of 507.63 g/mol. Its IUPAC name is [1-carboxy-4-[4-[2-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]anilino]-4-oxobutyl]azanium.

Molecular Properties

Compound Name[1-carboxy-4-[4-[2-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]anilino]-4-oxobutyl]azanium
PubChem CID132941594
Molecular FormulaC29H37N3O5+2
Molecular Weight507.63 g/mol
Exact Mass507.27
IUPAC Name[1-carboxy-4-[4-[2-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]anilino]-4-oxobutyl]azanium
SMILESCCOC(=O)CCC[N+]1=C(C=Cc2ccc(NC(=O)CCC([NH3+])C(=O)O)cc2)C(C)(C)c2ccccc21
InChIInChI=1S/C29H35N3O5/c1-4-37-27(34)10-7-19-32-24-9-6-5-8-22(24)29(2,3)25(32)17-13-20-11-14-21(15-12-20)31-26(33)18-16-23(30)28(35)36/h5-6,8-9,11-15,17,23H,4,7,10,16,18-19,30H2,1-3H3,(H,35,36)/p+2
InChIKeyAZJRZKNGVODIPC-UHFFFAOYSA-P
XLogP3.53
TPSA123.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-phenyl-4-(2,3,3-trimethylindol-1-ium-1-yl)butanamide
CID 11188805
ethyl 5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoate bromide
CID 12039338
ethyl 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoate
CID 59310591
4-[2-[1-[3-[2-[2-[4-(diethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-N,N-diethylaniline
CID 59383266
N-(2-aminoethyl)-6-[5-anilino-3,3-dimethyl-2-[(E)-2-(4-phenoxyphenyl)ethenyl]indol-1-ium-1-yl]hexanamide
CID 23787717
ethyl 5-(4-ethylanilino)-5-oxopentanoate
CID 91711023
ethyl 4-[(2Z)-2-[[(3E)-3-[[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3,3-dimethylindol-1-yl]butanoate bromide
CID 46235284
1-butyl-3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium
CID 23534262
ethyl 4-[4-(3-chloropropanoylamino)phenyl]but-3-enoate
CID 170797033
N-[4-[(E)-2-phenylethenyl]phenyl]dodecanamide
CID 127035783
1,5-bis(sulfanyl)pentan-3-yl 4-[2-[2-[4-[bis(2-hydroxyethyl)amino]cyclohexa-1,3-dien-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butanoate
CID 123892319
ethyl 6-[(2E)-2-[(2E,4E)-5-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoate tetrafluoroborate
CID 46204578

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-4-[4-[2-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]anilino]-4-oxobutyl]azanium?
The IUPAC name of [1-carboxy-4-[4-[2-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]anilino]-4-oxobutyl]azanium (CID 132941594) is [1-carboxy-4-[4-[2-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]anilino]-4-oxobutyl]azanium.
What is the SMILES notation for [1-carboxy-4-[4-[2-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]anilino]-4-oxobutyl]azanium?
The canonical SMILES for [1-carboxy-4-[4-[2-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]anilino]-4-oxobutyl]azanium is CCOC(=O)CCC[N+]1=C(C=Cc2ccc(NC(=O)CCC([NH3+])C(=O)O)cc2)C(C)(C)c2ccccc21.
What is the InChIKey of [1-carboxy-4-[4-[2-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]anilino]-4-oxobutyl]azanium?
The InChIKey is AZJRZKNGVODIPC-UHFFFAOYSA-P. The full InChI is InChI=1S/C29H35N3O5/c1-4-37-27(34)10-7-19-32-24-9-6-5-8-22(24)29(2,3)25(32)17-13-20-11-14-21(15-12-20)31-26(33)18-16-23(30)28(35)36/h5-6,8-9,11-15,17,23H,4,7,10,16,18-19,30H2,1-3H3,(H,35,36)/p+2.
What are the key properties of [1-carboxy-4-[4-[2-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]anilino]-4-oxobutyl]azanium?
[1-carboxy-4-[4-[2-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]anilino]-4-oxobutyl]azanium has a molecular weight of 507.63 g/mol, XLogP of 3.53, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-4-[4-[2-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]anilino]-4-oxobutyl]azanium is sourced from PubChem (CID 132941594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).