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

C33H43Cl2N3O4S — CID 12947040

IUPAC(E)-but-2-enedioic acid;N-[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.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C29H39Cl2N3S.C4H4O4/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;5-3(6)1-2-4(7)8/h9-10,13-16,21H,3-8,11-12,17-20,22H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyRKNXIROUJVBYEU-WLHGVMLRSA-N
MW648.70 g/mol
LogP8.78
Rot. Bonds16

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

(E)-but-2-enedioic acid;N-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]-N-hexylhexan-1-amine (PubChem CID 12947040) has the molecular formula C33H43Cl2N3O4S and a molecular weight of 648.70 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]-N-hexylhexan-1-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]-N-hexylhexan-1-amine
PubChem CID12947040
Molecular FormulaC33H43Cl2N3O4S
Molecular Weight648.70 g/mol
Exact Mass647.24
IUPAC Name(E)-but-2-enedioic acid;N-[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.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C29H39Cl2N3S.C4H4O4/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;5-3(6)1-2-4(7)8/h9-10,13-16,21H,3-8,11-12,17-20,22H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyRKNXIROUJVBYEU-WLHGVMLRSA-N
XLogP8.78
TPSA102.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.70
LogP ≤ 58.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]-N-hexylhexan-1-amine?
The IUPAC name of (E)-but-2-enedioic acid;N-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]-N-hexylhexan-1-amine (CID 12947040) is (E)-but-2-enedioic acid;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 (E)-but-2-enedioic acid;N-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]-N-hexylhexan-1-amine?
The canonical SMILES for (E)-but-2-enedioic acid;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.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]-N-hexylhexan-1-amine?
The InChIKey is RKNXIROUJVBYEU-WLHGVMLRSA-N. The full InChI is InChI=1S/C29H39Cl2N3S.C4H4O4/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;5-3(6)1-2-4(7)8/h9-10,13-16,21H,3-8,11-12,17-20,22H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]-N-hexylhexan-1-amine?
(E)-but-2-enedioic acid;N-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]-N-hexylhexan-1-amine has a molecular weight of 648.70 g/mol, XLogP of 8.78, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]-N-hexylhexan-1-amine is sourced from PubChem (CID 12947040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).