N-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]-N-hexylhexan-1-amine

C29H39Cl2N3S — CID 12947039

IUPACN-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]-N-hexylhexan-1-amine
SMILESCCCCCCN(CCCCCC)CCSC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1
InChIInChI=1S/C29H39Cl2N3S/c1-3-5-7-11-17-34(18-12-8-6-4-2)19-20-35-28-22-32-29(24-13-9-10-14-26(24)31)25-21-23(30)15-16-27(25)33-28/h9-10,13-16,21H,3-8,11-12,17-20,22H2,1-2H3
InChIKeyGJEYGBOTTCHWMX-UHFFFAOYSA-N
MW532.63 g/mol
LogP9.07
Rot. Bonds14

About N-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]-N-hexylhexan-1-amine

N-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]-N-hexylhexan-1-amine (PubChem CID 12947039) has the molecular formula C29H39Cl2N3S and a molecular weight of 532.63 g/mol. Its IUPAC name is N-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]-N-hexylhexan-1-amine.

Molecular Properties

Compound NameN-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]-N-hexylhexan-1-amine
PubChem CID12947039
Molecular FormulaC29H39Cl2N3S
Molecular Weight532.63 g/mol
Exact Mass531.22
IUPAC NameN-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]-N-hexylhexan-1-amine
SMILESCCCCCCN(CCCCCC)CCSC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1
InChIInChI=1S/C29H39Cl2N3S/c1-3-5-7-11-17-34(18-12-8-6-4-2)19-20-35-28-22-32-29(24-13-9-10-14-26(24)31)25-21-23(30)15-16-27(25)33-28/h9-10,13-16,21H,3-8,11-12,17-20,22H2,1-2H3
InChIKeyGJEYGBOTTCHWMX-UHFFFAOYSA-N
XLogP9.07
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.63
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]-N-hexylhexan-1-amine?
The IUPAC name of N-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]-N-hexylhexan-1-amine (CID 12947039) is N-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]-N-hexylhexan-1-amine.
What is the SMILES notation for N-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]-N-hexylhexan-1-amine?
The canonical SMILES for N-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]-N-hexylhexan-1-amine is CCCCCCN(CCCCCC)CCSC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1.
What is the InChIKey of N-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]-N-hexylhexan-1-amine?
The InChIKey is GJEYGBOTTCHWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39Cl2N3S/c1-3-5-7-11-17-34(18-12-8-6-4-2)19-20-35-28-22-32-29(24-13-9-10-14-26(24)31)25-21-23(30)15-16-27(25)33-28/h9-10,13-16,21H,3-8,11-12,17-20,22H2,1-2H3.
What are the key properties of N-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]-N-hexylhexan-1-amine?
N-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]-N-hexylhexan-1-amine has a molecular weight of 532.63 g/mol, XLogP of 9.07, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]-N-hexylhexan-1-amine is sourced from PubChem (CID 12947039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).