(4-benzylphenyl)methyl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium

C31H32ClN2S+ — CID 10345866

IUPAC(4-benzylphenyl)methyl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium
SMILESC[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C31H32ClN2S/c1-34(2,23-26-15-13-25(14-16-26)21-24-9-4-3-5-10-24)20-8-19-33-28-11-6-7-12-30(28)35-31-18-17-27(32)22-29(31)33/h3-7,9-18,22H,8,19-21,23H2,1-2H3/q+1
InChIKeyUUNQUEJQVZAPQZ-UHFFFAOYSA-N
MW500.13 g/mol
LogP8.20
Rot. Bonds8

About (4-benzylphenyl)methyl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium

(4-benzylphenyl)methyl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium (PubChem CID 10345866) has the molecular formula C31H32ClN2S+ and a molecular weight of 500.13 g/mol. Its IUPAC name is (4-benzylphenyl)methyl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium.

Molecular Properties

Compound Name(4-benzylphenyl)methyl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium
PubChem CID10345866
Molecular FormulaC31H32ClN2S+
Molecular Weight500.13 g/mol
Exact Mass499.20
IUPAC Name(4-benzylphenyl)methyl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium
SMILESC[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C31H32ClN2S/c1-34(2,23-26-15-13-25(14-16-26)21-24-9-4-3-5-10-24)20-8-19-33-28-11-6-7-12-30(28)35-31-18-17-27(32)22-29(31)33/h3-7,9-18,22H,8,19-21,23H2,1-2H3/q+1
InChIKeyUUNQUEJQVZAPQZ-UHFFFAOYSA-N
XLogP8.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.13
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl)methyl-dimethyl-(3-phenothiazin-10-ylpropyl)azanium
CID 16729202
3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dimethoxyphenyl)methyl]-dimethylazanium chloride
CID 10696897
(4-chlorophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium
CID 16729206
3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-(3-methylbutyl)azanium bromide
CID 155234289
(4-bromophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium bromide
CID 70693050
(Z)-but-2-enedioic acid;3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine oxide
CID 131667596
2-(2-chlorophenothiazin-10-yl)ethanamine
CID 71258304
3-(2-chlorophenothiazin-10-yl)propyl-diethylazanium
CID 4109407
dimethyl-[3-(2-methylphenothiazin-10-yl)propyl]-pentylazanium
CID 155714523
2-chloro-10-(4-methylheptyl)phenothiazine
CID 155242935
4-[3-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]propyl]-N-methylaniline
CID 70515137
3-(2-chlorophenothiazin-10-yl)-N,N-bis(ethenyl)propan-1-amine
CID 163912126

Frequently Asked Questions

What is the IUPAC name of (4-benzylphenyl)methyl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium?
The IUPAC name of (4-benzylphenyl)methyl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium (CID 10345866) is (4-benzylphenyl)methyl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium.
What is the SMILES notation for (4-benzylphenyl)methyl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium?
The canonical SMILES for (4-benzylphenyl)methyl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium is C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(Cc2ccccc2)cc1.
What is the InChIKey of (4-benzylphenyl)methyl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium?
The InChIKey is UUNQUEJQVZAPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN2S/c1-34(2,23-26-15-13-25(14-16-26)21-24-9-4-3-5-10-24)20-8-19-33-28-11-6-7-12-30(28)35-31-18-17-27(32)22-29(31)33/h3-7,9-18,22H,8,19-21,23H2,1-2H3/q+1.
What are the key properties of (4-benzylphenyl)methyl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium?
(4-benzylphenyl)methyl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium has a molecular weight of 500.13 g/mol, XLogP of 8.20, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylphenyl)methyl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium is sourced from PubChem (CID 10345866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).