[5-[(E)-3-(5-carboxypentylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[[4-(diethylamino)cyclohexa-1,5-dien-1-yl]methyl]-oxoazanium

C29H40N3O4+ — CID 155703939

IUPAC[5-[(E)-3-(5-carboxypentylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[[4-(diethylamino)cyclohexa-1,5-dien-1-yl]methyl]-oxoazanium
SMILESCCN(CC)C1C=CC(C[N+](=O)C2CCc3cc(/C=C/C(=O)NCCCCCC(=O)O)ccc32)=CC1
InChIInChI=1S/C29H39N3O4/c1-3-31(4-2)25-14-9-23(10-15-25)21-32(36)27-17-13-24-20-22(11-16-26(24)27)12-18-28(33)30-19-7-5-6-8-29(34)35/h9-12,14,16,18,20,25,27H,3-8,13,15,17,19,21H2,1-2H3,(H-,30,33,34,35)/p+1/b18-12+
InChIKeyJAWRSNQHXMTYHK-LDADJPATSA-O
MW494.66 g/mol
LogP4.82
Rot. Bonds14

About [5-[(E)-3-(5-carboxypentylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[[4-(diethylamino)cyclohexa-1,5-dien-1-yl]methyl]-oxoazanium

[5-[(E)-3-(5-carboxypentylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[[4-(diethylamino)cyclohexa-1,5-dien-1-yl]methyl]-oxoazanium (PubChem CID 155703939) has the molecular formula C29H40N3O4+ and a molecular weight of 494.66 g/mol. Its IUPAC name is [5-[(E)-3-(5-carboxypentylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[[4-(diethylamino)cyclohexa-1,5-dien-1-yl]methyl]-oxoazanium.

Molecular Properties

Compound Name[5-[(E)-3-(5-carboxypentylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[[4-(diethylamino)cyclohexa-1,5-dien-1-yl]methyl]-oxoazanium
PubChem CID155703939
Molecular FormulaC29H40N3O4+
Molecular Weight494.66 g/mol
Exact Mass494.30
IUPAC Name[5-[(E)-3-(5-carboxypentylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[[4-(diethylamino)cyclohexa-1,5-dien-1-yl]methyl]-oxoazanium
SMILESCCN(CC)C1C=CC(C[N+](=O)C2CCc3cc(/C=C/C(=O)NCCCCCC(=O)O)ccc32)=CC1
InChIInChI=1S/C29H39N3O4/c1-3-31(4-2)25-14-9-23(10-15-25)21-32(36)27-17-13-24-20-22(11-16-26(24)27)12-18-28(33)30-19-7-5-6-8-29(34)35/h9-12,14,16,18,20,25,27H,3-8,13,15,17,19,21H2,1-2H3,(H-,30,33,34,35)/p+1/b18-12+
InChIKeyJAWRSNQHXMTYHK-LDADJPATSA-O
XLogP4.82
TPSA89.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [5-[(E)-3-(5-carboxypentylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[[4-(diethylamino)cyclohexa-1,5-dien-1-yl]methyl]-oxoazanium with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [5-[(E)-3-(5-carboxypentylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[[4-(diethylamino)cyclohexa-1,5-dien-1-yl]methyl]-oxoazanium?
The IUPAC name of [5-[(E)-3-(5-carboxypentylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[[4-(diethylamino)cyclohexa-1,5-dien-1-yl]methyl]-oxoazanium (CID 155703939) is [5-[(E)-3-(5-carboxypentylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[[4-(diethylamino)cyclohexa-1,5-dien-1-yl]methyl]-oxoazanium.
What is the SMILES notation for [5-[(E)-3-(5-carboxypentylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[[4-(diethylamino)cyclohexa-1,5-dien-1-yl]methyl]-oxoazanium?
The canonical SMILES for [5-[(E)-3-(5-carboxypentylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[[4-(diethylamino)cyclohexa-1,5-dien-1-yl]methyl]-oxoazanium is CCN(CC)C1C=CC(C[N+](=O)C2CCc3cc(/C=C/C(=O)NCCCCCC(=O)O)ccc32)=CC1.
What is the InChIKey of [5-[(E)-3-(5-carboxypentylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[[4-(diethylamino)cyclohexa-1,5-dien-1-yl]methyl]-oxoazanium?
The InChIKey is JAWRSNQHXMTYHK-LDADJPATSA-O. The full InChI is InChI=1S/C29H39N3O4/c1-3-31(4-2)25-14-9-23(10-15-25)21-32(36)27-17-13-24-20-22(11-16-26(24)27)12-18-28(33)30-19-7-5-6-8-29(34)35/h9-12,14,16,18,20,25,27H,3-8,13,15,17,19,21H2,1-2H3,(H-,30,33,34,35)/p+1/b18-12+.
What are the key properties of [5-[(E)-3-(5-carboxypentylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[[4-(diethylamino)cyclohexa-1,5-dien-1-yl]methyl]-oxoazanium?
[5-[(E)-3-(5-carboxypentylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[[4-(diethylamino)cyclohexa-1,5-dien-1-yl]methyl]-oxoazanium has a molecular weight of 494.66 g/mol, XLogP of 4.82, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-3-(5-carboxypentylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[[4-(diethylamino)cyclohexa-1,5-dien-1-yl]methyl]-oxoazanium is sourced from PubChem (CID 155703939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).