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

C32H32N6 — CID 11613030

IUPAC1-[4-[[bis(pyridin-4-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-4-ylmethyl)methanamine
SMILESc1cc(CN(Cc2ccncc2)Cc2ccc(CN(Cc3ccncc3)Cc3ccncc3)cc2)ccn1
InChIInChI=1S/C32H32N6/c1-2-28(22-38(25-31-9-17-35-18-10-31)26-32-11-19-36-20-12-32)4-3-27(1)21-37(23-29-5-13-33-14-6-29)24-30-7-15-34-16-8-30/h1-20H,21-26H2
InChIKeyCENQLPKVZKQHPY-UHFFFAOYSA-N
MW500.65 g/mol
LogP5.67
Rot. Bonds12

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

1-[4-[[bis(pyridin-4-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-4-ylmethyl)methanamine (PubChem CID 11613030) has the molecular formula C32H32N6 and a molecular weight of 500.65 g/mol. Its IUPAC name is 1-[4-[[bis(pyridin-4-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-4-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[4-[[bis(pyridin-4-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-4-ylmethyl)methanamine
PubChem CID11613030
Molecular FormulaC32H32N6
Molecular Weight500.65 g/mol
Exact Mass500.27
IUPAC Name1-[4-[[bis(pyridin-4-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-4-ylmethyl)methanamine
SMILESc1cc(CN(Cc2ccncc2)Cc2ccc(CN(Cc3ccncc3)Cc3ccncc3)cc2)ccn1
InChIInChI=1S/C32H32N6/c1-2-28(22-38(25-31-9-17-35-18-10-31)26-32-11-19-36-20-12-32)4-3-27(1)21-37(23-29-5-13-33-14-6-29)24-30-7-15-34-16-8-30/h1-20H,21-26H2
InChIKeyCENQLPKVZKQHPY-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-4-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-4-ylmethyl)methanamine?
The IUPAC name of 1-[4-[[bis(pyridin-4-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-4-ylmethyl)methanamine (CID 11613030) is 1-[4-[[bis(pyridin-4-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-4-ylmethyl)methanamine.
What is the SMILES notation for 1-[4-[[bis(pyridin-4-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-4-ylmethyl)methanamine?
The canonical SMILES for 1-[4-[[bis(pyridin-4-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-4-ylmethyl)methanamine is c1cc(CN(Cc2ccncc2)Cc2ccc(CN(Cc3ccncc3)Cc3ccncc3)cc2)ccn1.
What is the InChIKey of 1-[4-[[bis(pyridin-4-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-4-ylmethyl)methanamine?
The InChIKey is CENQLPKVZKQHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6/c1-2-28(22-38(25-31-9-17-35-18-10-31)26-32-11-19-36-20-12-32)4-3-27(1)21-37(23-29-5-13-33-14-6-29)24-30-7-15-34-16-8-30/h1-20H,21-26H2.
What are the key properties of 1-[4-[[bis(pyridin-4-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-4-ylmethyl)methanamine?
1-[4-[[bis(pyridin-4-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-4-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-4-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-4-ylmethyl)methanamine is sourced from PubChem (CID 11613030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).