3,9-dimethyl-1-N,7-N-bis(2-piperidin-1-ylethyl)quinolino[8,7-h]quinoline-1,7-diamine;hydrochloride

C32H43ClN6 — CID 54583090

IUPAC3,9-dimethyl-1-N,7-N-bis(2-piperidin-1-ylethyl)quinolino[8,7-h]quinoline-1,7-diamine;hydrochloride
SMILESCc1cc(NCCN2CCCCC2)c2ccc3c(ccc4c(NCCN5CCCCC5)cc(C)nc43)c2n1.Cl
InChIInChI=1S/C32H42N6.ClH/c1-23-21-29(33-13-19-37-15-5-3-6-16-37)27-11-10-26-25(31(27)35-23)9-12-28-30(22-24(2)36-32(26)28)34-14-20-38-17-7-4-8-18-38;/h9-12,21-22H,3-8,13-20H2,1-2H3,(H,33,35)(H,34,36);1H
InChIKeySMIQMMYGRJSKCU-UHFFFAOYSA-N
MW547.19 g/mol
LogP6.77
Rot. Bonds8

About 3,9-dimethyl-1-N,7-N-bis(2-piperidin-1-ylethyl)quinolino[8,7-h]quinoline-1,7-diamine;hydrochloride

3,9-dimethyl-1-N,7-N-bis(2-piperidin-1-ylethyl)quinolino[8,7-h]quinoline-1,7-diamine;hydrochloride (PubChem CID 54583090) has the molecular formula C32H43ClN6 and a molecular weight of 547.19 g/mol. Its IUPAC name is 3,9-dimethyl-1-N,7-N-bis(2-piperidin-1-ylethyl)quinolino[8,7-h]quinoline-1,7-diamine;hydrochloride.

Molecular Properties

Compound Name3,9-dimethyl-1-N,7-N-bis(2-piperidin-1-ylethyl)quinolino[8,7-h]quinoline-1,7-diamine;hydrochloride
PubChem CID54583090
Molecular FormulaC32H43ClN6
Molecular Weight547.19 g/mol
Exact Mass546.32
IUPAC Name3,9-dimethyl-1-N,7-N-bis(2-piperidin-1-ylethyl)quinolino[8,7-h]quinoline-1,7-diamine;hydrochloride
SMILESCc1cc(NCCN2CCCCC2)c2ccc3c(ccc4c(NCCN5CCCCC5)cc(C)nc43)c2n1.Cl
InChIInChI=1S/C32H42N6.ClH/c1-23-21-29(33-13-19-37-15-5-3-6-16-37)27-11-10-26-25(31(27)35-23)9-12-28-30(22-24(2)36-32(26)28)34-14-20-38-17-7-4-8-18-38;/h9-12,21-22H,3-8,13-20H2,1-2H3,(H,33,35)(H,34,36);1H
InChIKeySMIQMMYGRJSKCU-UHFFFAOYSA-N
XLogP6.77
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.19
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,9-dimethyl-1-N,7-N-bis(2-piperidin-1-ylethyl)quinolino[8,7-h]quinoline-1,7-diamine;hydrochloride?
The IUPAC name of 3,9-dimethyl-1-N,7-N-bis(2-piperidin-1-ylethyl)quinolino[8,7-h]quinoline-1,7-diamine;hydrochloride (CID 54583090) is 3,9-dimethyl-1-N,7-N-bis(2-piperidin-1-ylethyl)quinolino[8,7-h]quinoline-1,7-diamine;hydrochloride.
What is the SMILES notation for 3,9-dimethyl-1-N,7-N-bis(2-piperidin-1-ylethyl)quinolino[8,7-h]quinoline-1,7-diamine;hydrochloride?
The canonical SMILES for 3,9-dimethyl-1-N,7-N-bis(2-piperidin-1-ylethyl)quinolino[8,7-h]quinoline-1,7-diamine;hydrochloride is Cc1cc(NCCN2CCCCC2)c2ccc3c(ccc4c(NCCN5CCCCC5)cc(C)nc43)c2n1.Cl.
What is the InChIKey of 3,9-dimethyl-1-N,7-N-bis(2-piperidin-1-ylethyl)quinolino[8,7-h]quinoline-1,7-diamine;hydrochloride?
The InChIKey is SMIQMMYGRJSKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6.ClH/c1-23-21-29(33-13-19-37-15-5-3-6-16-37)27-11-10-26-25(31(27)35-23)9-12-28-30(22-24(2)36-32(26)28)34-14-20-38-17-7-4-8-18-38;/h9-12,21-22H,3-8,13-20H2,1-2H3,(H,33,35)(H,34,36);1H.
What are the key properties of 3,9-dimethyl-1-N,7-N-bis(2-piperidin-1-ylethyl)quinolino[8,7-h]quinoline-1,7-diamine;hydrochloride?
3,9-dimethyl-1-N,7-N-bis(2-piperidin-1-ylethyl)quinolino[8,7-h]quinoline-1,7-diamine;hydrochloride has a molecular weight of 547.19 g/mol, XLogP of 6.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dimethyl-1-N,7-N-bis(2-piperidin-1-ylethyl)quinolino[8,7-h]quinoline-1,7-diamine;hydrochloride is sourced from PubChem (CID 54583090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).