8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline;trihydrochloride

C33H38Cl3N5O — CID 162640824

IUPAC8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline;trihydrochloride
SMILESCc1ccc2c(c1)nc(/C=C/c1cccc3cccnc13)n2-c1cccc(OCCCN2CCN(C)CC2)c1.Cl.Cl.Cl
InChIInChI=1S/C33H35N5O.3ClH/c1-25-12-14-31-30(23-25)35-32(15-13-27-8-3-7-26-9-5-16-34-33(26)27)38(31)28-10-4-11-29(24-28)39-22-6-17-37-20-18-36(2)19-21-37;;;/h3-5,7-16,23-24H,6,17-22H2,1-2H3;3*1H/b15-13+;;;
InChIKeyNBTVSKHCPZVYQO-UWAJBHSPSA-N
MW627.06 g/mol
LogP7.33
Rot. Bonds8

About 8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline;trihydrochloride

8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline;trihydrochloride (PubChem CID 162640824) has the molecular formula C33H38Cl3N5O and a molecular weight of 627.06 g/mol. Its IUPAC name is 8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline;trihydrochloride.

Molecular Properties

Compound Name8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline;trihydrochloride
PubChem CID162640824
Molecular FormulaC33H38Cl3N5O
Molecular Weight627.06 g/mol
Exact Mass625.21
IUPAC Name8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline;trihydrochloride
SMILESCc1ccc2c(c1)nc(/C=C/c1cccc3cccnc13)n2-c1cccc(OCCCN2CCN(C)CC2)c1.Cl.Cl.Cl
InChIInChI=1S/C33H35N5O.3ClH/c1-25-12-14-31-30(23-25)35-32(15-13-27-8-3-7-26-9-5-16-34-33(26)27)38(31)28-10-4-11-29(24-28)39-22-6-17-37-20-18-36(2)19-21-37;;;/h3-5,7-16,23-24H,6,17-22H2,1-2H3;3*1H/b15-13+;;;
InChIKeyNBTVSKHCPZVYQO-UWAJBHSPSA-N
XLogP7.33
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.06
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline;trihydrochloride?
The IUPAC name of 8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline;trihydrochloride (CID 162640824) is 8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline;trihydrochloride.
What is the SMILES notation for 8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline;trihydrochloride?
The canonical SMILES for 8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline;trihydrochloride is Cc1ccc2c(c1)nc(/C=C/c1cccc3cccnc13)n2-c1cccc(OCCCN2CCN(C)CC2)c1.Cl.Cl.Cl.
What is the InChIKey of 8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline;trihydrochloride?
The InChIKey is NBTVSKHCPZVYQO-UWAJBHSPSA-N. The full InChI is InChI=1S/C33H35N5O.3ClH/c1-25-12-14-31-30(23-25)35-32(15-13-27-8-3-7-26-9-5-16-34-33(26)27)38(31)28-10-4-11-29(24-28)39-22-6-17-37-20-18-36(2)19-21-37;;;/h3-5,7-16,23-24H,6,17-22H2,1-2H3;3*1H/b15-13+;;;.
What are the key properties of 8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline;trihydrochloride?
8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline;trihydrochloride has a molecular weight of 627.06 g/mol, XLogP of 7.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline;trihydrochloride is sourced from PubChem (CID 162640824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).