1-[4-[[bis(pyridin-3-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-3-ylmethyl)methanamine

C32H32N6 — CID 11649024

IUPAC1-[4-[[bis(pyridin-3-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-3-ylmethyl)methanamine
SMILESc1cncc(CN(Cc2ccc(CN(Cc3cccnc3)Cc3cccnc3)cc2)Cc2cccnc2)c1
InChIInChI=1S/C32H32N6/c1-5-29(17-33-13-1)23-37(24-30-6-2-14-34-18-30)21-27-9-11-28(12-10-27)22-38(25-31-7-3-15-35-19-31)26-32-8-4-16-36-20-32/h1-20H,21-26H2
InChIKeyUWKDBLSGEMQDJB-UHFFFAOYSA-N
MW500.65 g/mol
LogP5.67
Rot. Bonds12

About 1-[4-[[bis(pyridin-3-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-3-ylmethyl)methanamine

1-[4-[[bis(pyridin-3-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-3-ylmethyl)methanamine (PubChem CID 11649024) has the molecular formula C32H32N6 and a molecular weight of 500.65 g/mol. Its IUPAC name is 1-[4-[[bis(pyridin-3-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[4-[[bis(pyridin-3-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-3-ylmethyl)methanamine
PubChem CID11649024
Molecular FormulaC32H32N6
Molecular Weight500.65 g/mol
Exact Mass500.27
IUPAC Name1-[4-[[bis(pyridin-3-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-3-ylmethyl)methanamine
SMILESc1cncc(CN(Cc2ccc(CN(Cc3cccnc3)Cc3cccnc3)cc2)Cc2cccnc2)c1
InChIInChI=1S/C32H32N6/c1-5-29(17-33-13-1)23-37(24-30-6-2-14-34-18-30)21-27-9-11-28(12-10-27)22-38(25-31-7-3-15-35-19-31)26-32-8-4-16-36-20-32/h1-20H,21-26H2
InChIKeyUWKDBLSGEMQDJB-UHFFFAOYSA-N
XLogP5.67
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.65
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[bis(pyridin-3-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-3-ylmethyl)methanamine?
The IUPAC name of 1-[4-[[bis(pyridin-3-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-3-ylmethyl)methanamine (CID 11649024) is 1-[4-[[bis(pyridin-3-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-3-ylmethyl)methanamine.
What is the SMILES notation for 1-[4-[[bis(pyridin-3-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-3-ylmethyl)methanamine?
The canonical SMILES for 1-[4-[[bis(pyridin-3-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-3-ylmethyl)methanamine is c1cncc(CN(Cc2ccc(CN(Cc3cccnc3)Cc3cccnc3)cc2)Cc2cccnc2)c1.
What is the InChIKey of 1-[4-[[bis(pyridin-3-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-3-ylmethyl)methanamine?
The InChIKey is UWKDBLSGEMQDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6/c1-5-29(17-33-13-1)23-37(24-30-6-2-14-34-18-30)21-27-9-11-28(12-10-27)22-38(25-31-7-3-15-35-19-31)26-32-8-4-16-36-20-32/h1-20H,21-26H2.
What are the key properties of 1-[4-[[bis(pyridin-3-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-3-ylmethyl)methanamine?
1-[4-[[bis(pyridin-3-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-3-ylmethyl)methanamine has a molecular weight of 500.65 g/mol, XLogP of 5.67, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[bis(pyridin-3-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-3-ylmethyl)methanamine is sourced from PubChem (CID 11649024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).