[4-[(E)-3-(5-amino-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-3-oxoprop-1-enyl]phenyl]methyl-benzyl-dimethylazanium

C32H34N3O+ — CID 24949968

IUPAC[4-[(E)-3-(5-amino-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-3-oxoprop-1-enyl]phenyl]methyl-benzyl-dimethylazanium
SMILESCC1CN(C(=O)/C=C/c2ccc(C[N+](C)(C)Cc3ccccc3)cc2)c2cc(N)c3ccccc3c21
InChIInChI=1S/C32H34N3O/c1-23-20-34(30-19-29(33)27-11-7-8-12-28(27)32(23)30)31(36)18-17-24-13-15-26(16-14-24)22-35(2,3)21-25-9-5-4-6-10-25/h4-19,23H,20-22,33H2,1-3H3/q+1/b18-17+
InChIKeyAQTIPHPJLMUEKG-ISLYRVAYSA-N
MW476.64 g/mol
LogP6.36
Rot. Bonds6

About [4-[(E)-3-(5-amino-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-3-oxoprop-1-enyl]phenyl]methyl-benzyl-dimethylazanium

[4-[(E)-3-(5-amino-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-3-oxoprop-1-enyl]phenyl]methyl-benzyl-dimethylazanium (PubChem CID 24949968) has the molecular formula C32H34N3O+ and a molecular weight of 476.64 g/mol. Its IUPAC name is [4-[(E)-3-(5-amino-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-3-oxoprop-1-enyl]phenyl]methyl-benzyl-dimethylazanium.

Molecular Properties

Compound Name[4-[(E)-3-(5-amino-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-3-oxoprop-1-enyl]phenyl]methyl-benzyl-dimethylazanium
PubChem CID24949968
Molecular FormulaC32H34N3O+
Molecular Weight476.64 g/mol
Exact Mass476.27
IUPAC Name[4-[(E)-3-(5-amino-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-3-oxoprop-1-enyl]phenyl]methyl-benzyl-dimethylazanium
SMILESCC1CN(C(=O)/C=C/c2ccc(C[N+](C)(C)Cc3ccccc3)cc2)c2cc(N)c3ccccc3c21
InChIInChI=1S/C32H34N3O/c1-23-20-34(30-19-29(33)27-11-7-8-12-28(27)32(23)30)31(36)18-17-24-13-15-26(16-14-24)22-35(2,3)21-25-9-5-4-6-10-25/h4-19,23H,20-22,33H2,1-3H3/q+1/b18-17+
InChIKeyAQTIPHPJLMUEKG-ISLYRVAYSA-N
XLogP6.36
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.64
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]methyl-dimethyl-[(1-methyl-5-nitropyrrol-2-yl)methyl]azanium
CID 57391230
(E)-1-[5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 5470144
benzyl-[[4-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1-methyl-5-nitropyrrol-2-yl]methyl]-dimethylazanium
CID 24949974
[1-(chloromethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]azanium
CID 147947071
(E)-1-[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 10222287
tert-butyl N-[3-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]carbamate
CID 11800106
(E)-3-phenyl-1-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]prop-2-en-1-one
CID 2384854
(E)-3-(4-aminophenyl)-1-(2,6-dimethylthiomorpholin-4-yl)prop-2-en-1-one
CID 115344240
(E)-3-(4-aminophenyl)-1-(4-benzylpiperidin-1-yl)prop-2-en-1-one
CID 84552569
(E)-1-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-3-phenylprop-2-en-1-one
CID 129424094
4-benzyl-3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 22228455
1-(3-aminoazetidin-1-yl)-3-phenylprop-2-en-1-one
CID 77061668

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(5-amino-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-3-oxoprop-1-enyl]phenyl]methyl-benzyl-dimethylazanium?
The IUPAC name of [4-[(E)-3-(5-amino-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-3-oxoprop-1-enyl]phenyl]methyl-benzyl-dimethylazanium (CID 24949968) is [4-[(E)-3-(5-amino-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-3-oxoprop-1-enyl]phenyl]methyl-benzyl-dimethylazanium.
What is the SMILES notation for [4-[(E)-3-(5-amino-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-3-oxoprop-1-enyl]phenyl]methyl-benzyl-dimethylazanium?
The canonical SMILES for [4-[(E)-3-(5-amino-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-3-oxoprop-1-enyl]phenyl]methyl-benzyl-dimethylazanium is CC1CN(C(=O)/C=C/c2ccc(C[N+](C)(C)Cc3ccccc3)cc2)c2cc(N)c3ccccc3c21.
What is the InChIKey of [4-[(E)-3-(5-amino-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-3-oxoprop-1-enyl]phenyl]methyl-benzyl-dimethylazanium?
The InChIKey is AQTIPHPJLMUEKG-ISLYRVAYSA-N. The full InChI is InChI=1S/C32H34N3O/c1-23-20-34(30-19-29(33)27-11-7-8-12-28(27)32(23)30)31(36)18-17-24-13-15-26(16-14-24)22-35(2,3)21-25-9-5-4-6-10-25/h4-19,23H,20-22,33H2,1-3H3/q+1/b18-17+.
What are the key properties of [4-[(E)-3-(5-amino-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-3-oxoprop-1-enyl]phenyl]methyl-benzyl-dimethylazanium?
[4-[(E)-3-(5-amino-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-3-oxoprop-1-enyl]phenyl]methyl-benzyl-dimethylazanium has a molecular weight of 476.64 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(5-amino-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-3-oxoprop-1-enyl]phenyl]methyl-benzyl-dimethylazanium is sourced from PubChem (CID 24949968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).