[1-[4-[[2-amino-5-[4-[3-(3-methyl-2H-imidazol-1-yl)propylamino]anilino]-4-oxocyclohexa-2,5-dien-1-ylidene]amino]phenyl]pyrrolidin-3-yl]-trimethylazanium

C32H43N8O+ — CID 175698987

IUPAC[1-[4-[[2-amino-5-[4-[3-(3-methyl-2H-imidazol-1-yl)propylamino]anilino]-4-oxocyclohexa-2,5-dien-1-ylidene]amino]phenyl]pyrrolidin-3-yl]-trimethylazanium
SMILESCN1C=CN(CCCNc2ccc(NC3=C/C(=N\c4ccc(N5CCC([N+](C)(C)C)C5)cc4)C(N)=CC3=O)cc2)C1
InChIInChI=1S/C32H42N8O/c1-37-18-19-38(23-37)16-5-15-34-24-6-8-25(9-7-24)36-31-21-30(29(33)20-32(31)41)35-26-10-12-27(13-11-26)39-17-14-28(22-39)40(2,3)4/h6-13,18-21,28H,5,14-17,22-23H2,1-4H3,(H3-,33,34,35,36,41)/p+1
InChIKeyQJYCAWVFCVJDOW-UHFFFAOYSA-O
MW555.75 g/mol
LogP3.94
Rot. Bonds10

About [1-[4-[[2-amino-5-[4-[3-(3-methyl-2H-imidazol-1-yl)propylamino]anilino]-4-oxocyclohexa-2,5-dien-1-ylidene]amino]phenyl]pyrrolidin-3-yl]-trimethylazanium

[1-[4-[[2-amino-5-[4-[3-(3-methyl-2H-imidazol-1-yl)propylamino]anilino]-4-oxocyclohexa-2,5-dien-1-ylidene]amino]phenyl]pyrrolidin-3-yl]-trimethylazanium (PubChem CID 175698987) has the molecular formula C32H43N8O+ and a molecular weight of 555.75 g/mol. Its IUPAC name is [1-[4-[[2-amino-5-[4-[3-(3-methyl-2H-imidazol-1-yl)propylamino]anilino]-4-oxocyclohexa-2,5-dien-1-ylidene]amino]phenyl]pyrrolidin-3-yl]-trimethylazanium.

Molecular Properties

Compound Name[1-[4-[[2-amino-5-[4-[3-(3-methyl-2H-imidazol-1-yl)propylamino]anilino]-4-oxocyclohexa-2,5-dien-1-ylidene]amino]phenyl]pyrrolidin-3-yl]-trimethylazanium
PubChem CID175698987
Molecular FormulaC32H43N8O+
Molecular Weight555.75 g/mol
Exact Mass555.36
IUPAC Name[1-[4-[[2-amino-5-[4-[3-(3-methyl-2H-imidazol-1-yl)propylamino]anilino]-4-oxocyclohexa-2,5-dien-1-ylidene]amino]phenyl]pyrrolidin-3-yl]-trimethylazanium
SMILESCN1C=CN(CCCNc2ccc(NC3=C/C(=N\c4ccc(N5CCC([N+](C)(C)C)C5)cc4)C(N)=CC3=O)cc2)C1
InChIInChI=1S/C32H42N8O/c1-37-18-19-38(23-37)16-5-15-34-24-6-8-25(9-7-24)36-31-21-30(29(33)20-32(31)41)35-26-10-12-27(13-11-26)39-17-14-28(22-39)40(2,3)4/h6-13,18-21,28H,5,14-17,22-23H2,1-4H3,(H3-,33,34,35,36,41)/p+1
InChIKeyQJYCAWVFCVJDOW-UHFFFAOYSA-O
XLogP3.94
TPSA89.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.75
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-amino-4-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-2-[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]anilino]cyclohexa-2,5-dien-1-one;[1-[4-[[4-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-6-oxocyclohexa-1,4-dien-1-yl]amino]phenyl]pyrrolidin-3-yl]-trimethylazanium;[1-[4-[[2-amino-4-oxo-5-[4-[3-(trimethylazaniumyl)pyrrolidin-1-yl]anilino]cyclohexa-2,5-dien-1-ylidene]amino]phenyl]pyrrolidin-3-yl]-trimethylazanium
CID 161375843
5-amino-2-[4-[2-(diethylamino)ethylamino]anilino]-4-[4-[2-(diethylamino)ethylamino]phenyl]iminocyclohexa-2,5-dien-1-one
CID 70820288
3-hydroxy-4-[4-(3-hydroxypyrrolidin-1-yl)anilino]-6-[4-(3-hydroxypyrrolidin-1-yl)phenyl]imino-2-methylcyclohexa-2,4-dien-1-one
CID 66921198
[1-[4-[[6-hydroxy-5-methyl-4-oxo-3-[4-[3-(trimethylazaniumyl)pyrrolidin-1-yl]phenyl]iminocyclohexa-1,5-dien-1-yl]methyl]phenyl]pyrrolidin-3-yl]-trimethylazanium
CID 58150919
N'-[4-(3-methylpiperidin-1-yl)phenyl]butane-1,4-diamine
CID 83960848
bis([1-(4-aminophenyl)pyrrolidin-3-yl]-ethyl-dimethylazanium);hydrochloride
CID 173087840
N'-[4-[(2R)-2-propan-2-ylmorpholin-4-yl]phenyl]pentane-1,5-diamine
CID 59549646
[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-[3-(trimethyl-λ4-sulfanyl)propyl]azanium
CID 143753053
3-hydroxy-6-[4-(3-hydroxypyrrolidin-1-yl)phenyl]imino-4-[[4-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-2-methylcyclohexa-2,4-dien-1-one;methane
CID 158499107
[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-pentylazanium;[1-(4-aminophenyl)pyrrolidin-3-yl]-hexyl-dimethylazanium;hydroiodide
CID 173087981
bis([1-(4-aminophenyl)pyrrolidin-3-yl]-(2-hydroxyethyl)-dimethylazanium);hydrochloride
CID 173087851
N-[3-(4-methylpiperazin-1-yl)propyl]-4-nitrosoaniline
CID 89290079

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[2-amino-5-[4-[3-(3-methyl-2H-imidazol-1-yl)propylamino]anilino]-4-oxocyclohexa-2,5-dien-1-ylidene]amino]phenyl]pyrrolidin-3-yl]-trimethylazanium?
The IUPAC name of [1-[4-[[2-amino-5-[4-[3-(3-methyl-2H-imidazol-1-yl)propylamino]anilino]-4-oxocyclohexa-2,5-dien-1-ylidene]amino]phenyl]pyrrolidin-3-yl]-trimethylazanium (CID 175698987) is [1-[4-[[2-amino-5-[4-[3-(3-methyl-2H-imidazol-1-yl)propylamino]anilino]-4-oxocyclohexa-2,5-dien-1-ylidene]amino]phenyl]pyrrolidin-3-yl]-trimethylazanium.
What is the SMILES notation for [1-[4-[[2-amino-5-[4-[3-(3-methyl-2H-imidazol-1-yl)propylamino]anilino]-4-oxocyclohexa-2,5-dien-1-ylidene]amino]phenyl]pyrrolidin-3-yl]-trimethylazanium?
The canonical SMILES for [1-[4-[[2-amino-5-[4-[3-(3-methyl-2H-imidazol-1-yl)propylamino]anilino]-4-oxocyclohexa-2,5-dien-1-ylidene]amino]phenyl]pyrrolidin-3-yl]-trimethylazanium is CN1C=CN(CCCNc2ccc(NC3=C/C(=N\c4ccc(N5CCC([N+](C)(C)C)C5)cc4)C(N)=CC3=O)cc2)C1.
What is the InChIKey of [1-[4-[[2-amino-5-[4-[3-(3-methyl-2H-imidazol-1-yl)propylamino]anilino]-4-oxocyclohexa-2,5-dien-1-ylidene]amino]phenyl]pyrrolidin-3-yl]-trimethylazanium?
The InChIKey is QJYCAWVFCVJDOW-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H42N8O/c1-37-18-19-38(23-37)16-5-15-34-24-6-8-25(9-7-24)36-31-21-30(29(33)20-32(31)41)35-26-10-12-27(13-11-26)39-17-14-28(22-39)40(2,3)4/h6-13,18-21,28H,5,14-17,22-23H2,1-4H3,(H3-,33,34,35,36,41)/p+1.
What are the key properties of [1-[4-[[2-amino-5-[4-[3-(3-methyl-2H-imidazol-1-yl)propylamino]anilino]-4-oxocyclohexa-2,5-dien-1-ylidene]amino]phenyl]pyrrolidin-3-yl]-trimethylazanium?
[1-[4-[[2-amino-5-[4-[3-(3-methyl-2H-imidazol-1-yl)propylamino]anilino]-4-oxocyclohexa-2,5-dien-1-ylidene]amino]phenyl]pyrrolidin-3-yl]-trimethylazanium has a molecular weight of 555.75 g/mol, XLogP of 3.94, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[2-amino-5-[4-[3-(3-methyl-2H-imidazol-1-yl)propylamino]anilino]-4-oxocyclohexa-2,5-dien-1-ylidene]amino]phenyl]pyrrolidin-3-yl]-trimethylazanium is sourced from PubChem (CID 175698987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).