10-[[3-(azacyclotetradec-1-ylmethyl)-5-nitrophenyl]methyl]phenothiazine

C33H41N3O2S — CID 70105023

IUPAC10-[[3-(azacyclotetradec-1-ylmethyl)-5-nitrophenyl]methyl]phenothiazine
SMILESO=[N+]([O-])c1cc(CN2CCCCCCCCCCCCC2)cc(CN2c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C33H41N3O2S/c37-36(38)29-23-27(25-34-20-14-8-6-4-2-1-3-5-7-9-15-21-34)22-28(24-29)26-35-30-16-10-12-18-32(30)39-33-19-13-11-17-31(33)35/h10-13,16-19,22-24H,1-9,14-15,20-21,25-26H2
InChIKeyYGRPDDFGJWSLBF-UHFFFAOYSA-N
MW543.78 g/mol
LogP9.50
Rot. Bonds5

About 10-[[3-(azacyclotetradec-1-ylmethyl)-5-nitrophenyl]methyl]phenothiazine

10-[[3-(azacyclotetradec-1-ylmethyl)-5-nitrophenyl]methyl]phenothiazine (PubChem CID 70105023) has the molecular formula C33H41N3O2S and a molecular weight of 543.78 g/mol. Its IUPAC name is 10-[[3-(azacyclotetradec-1-ylmethyl)-5-nitrophenyl]methyl]phenothiazine.

Molecular Properties

Compound Name10-[[3-(azacyclotetradec-1-ylmethyl)-5-nitrophenyl]methyl]phenothiazine
PubChem CID70105023
Molecular FormulaC33H41N3O2S
Molecular Weight543.78 g/mol
Exact Mass543.29
IUPAC Name10-[[3-(azacyclotetradec-1-ylmethyl)-5-nitrophenyl]methyl]phenothiazine
SMILESO=[N+]([O-])c1cc(CN2CCCCCCCCCCCCC2)cc(CN2c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C33H41N3O2S/c37-36(38)29-23-27(25-34-20-14-8-6-4-2-1-3-5-7-9-15-21-34)22-28(24-29)26-35-30-16-10-12-18-32(30)39-33-19-13-11-17-31(33)35/h10-13,16-19,22-24H,1-9,14-15,20-21,25-26H2
InChIKeyYGRPDDFGJWSLBF-UHFFFAOYSA-N
XLogP9.50
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.78
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(azepan-1-ylmethyl)-2-nitroaniline
CID 62184254
10-(2-methyl-4-pyrrolidin-1-ylbutyl)phenothiazine
CID 15882871
1-[(2-chlorophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 5093015
1-[(2-chloro-5-nitrophenyl)methyl]piperidine
CID 43350269
4-nitro-2,6-bis(pyrrolidin-1-ylmethyl)phenol
CID 14293697
10-[2-(4-benzylpiperazin-1-yl)propyl]phenothiazine
CID 3029936
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
1-[(3-nitrophenyl)methyl]-4-phenylpiperazine
CID 765516
4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol
CID 80702376
1-[(5-nitro-2-phenylphenyl)methyl]pyrrolidine
CID 101448759
10-[(3-bromo-5-methylphenyl)methyl]phenothiazine
CID 173259016
1-benzylazepane
CID 10954328

Frequently Asked Questions

What is the IUPAC name of 10-[[3-(azacyclotetradec-1-ylmethyl)-5-nitrophenyl]methyl]phenothiazine?
The IUPAC name of 10-[[3-(azacyclotetradec-1-ylmethyl)-5-nitrophenyl]methyl]phenothiazine (CID 70105023) is 10-[[3-(azacyclotetradec-1-ylmethyl)-5-nitrophenyl]methyl]phenothiazine.
What is the SMILES notation for 10-[[3-(azacyclotetradec-1-ylmethyl)-5-nitrophenyl]methyl]phenothiazine?
The canonical SMILES for 10-[[3-(azacyclotetradec-1-ylmethyl)-5-nitrophenyl]methyl]phenothiazine is O=[N+]([O-])c1cc(CN2CCCCCCCCCCCCC2)cc(CN2c3ccccc3Sc3ccccc32)c1.
What is the InChIKey of 10-[[3-(azacyclotetradec-1-ylmethyl)-5-nitrophenyl]methyl]phenothiazine?
The InChIKey is YGRPDDFGJWSLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O2S/c37-36(38)29-23-27(25-34-20-14-8-6-4-2-1-3-5-7-9-15-21-34)22-28(24-29)26-35-30-16-10-12-18-32(30)39-33-19-13-11-17-31(33)35/h10-13,16-19,22-24H,1-9,14-15,20-21,25-26H2.
What are the key properties of 10-[[3-(azacyclotetradec-1-ylmethyl)-5-nitrophenyl]methyl]phenothiazine?
10-[[3-(azacyclotetradec-1-ylmethyl)-5-nitrophenyl]methyl]phenothiazine has a molecular weight of 543.78 g/mol, XLogP of 9.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[3-(azacyclotetradec-1-ylmethyl)-5-nitrophenyl]methyl]phenothiazine is sourced from PubChem (CID 70105023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).