N,N-bis(pyridin-2-ylmethyl)-1-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methanamine

C30H43N7 — CID 155546536

IUPACN,N-bis(pyridin-2-ylmethyl)-1-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methanamine
SMILESc1ccc(CN(Cc2ccc(CN3CCCNCCNCCCNCC3)cc2)Cc2ccccn2)nc1
InChIInChI=1S/C30H43N7/c1-3-16-34-29(7-1)25-37(26-30-8-2-4-17-35-30)24-28-11-9-27(10-12-28)23-36-21-6-15-32-19-18-31-13-5-14-33-20-22-36/h1-4,7-12,16-17,31-33H,5-6,13-15,18-26H2
InChIKeyAXXQBIPPXRBVCU-UHFFFAOYSA-N
MW501.72 g/mol
LogP3.04
Rot. Bonds8

About N,N-bis(pyridin-2-ylmethyl)-1-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methanamine

N,N-bis(pyridin-2-ylmethyl)-1-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methanamine (PubChem CID 155546536) has the molecular formula C30H43N7 and a molecular weight of 501.72 g/mol. Its IUPAC name is N,N-bis(pyridin-2-ylmethyl)-1-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methanamine.

Molecular Properties

Compound NameN,N-bis(pyridin-2-ylmethyl)-1-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methanamine
PubChem CID155546536
Molecular FormulaC30H43N7
Molecular Weight501.72 g/mol
Exact Mass501.36
IUPAC NameN,N-bis(pyridin-2-ylmethyl)-1-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methanamine
SMILESc1ccc(CN(Cc2ccc(CN3CCCNCCNCCCNCC3)cc2)Cc2ccccn2)nc1
InChIInChI=1S/C30H43N7/c1-3-16-34-29(7-1)25-37(26-30-8-2-4-17-35-30)24-28-11-9-27(10-12-28)23-36-21-6-15-32-19-18-31-13-5-14-33-20-22-36/h1-4,7-12,16-17,31-33H,5-6,13-15,18-26H2
InChIKeyAXXQBIPPXRBVCU-UHFFFAOYSA-N
XLogP3.04
TPSA68.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.72
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(pyridin-2-ylmethyl)-1-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methanamine?
The IUPAC name of N,N-bis(pyridin-2-ylmethyl)-1-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methanamine (CID 155546536) is N,N-bis(pyridin-2-ylmethyl)-1-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methanamine.
What is the SMILES notation for N,N-bis(pyridin-2-ylmethyl)-1-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methanamine?
The canonical SMILES for N,N-bis(pyridin-2-ylmethyl)-1-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methanamine is c1ccc(CN(Cc2ccc(CN3CCCNCCNCCCNCC3)cc2)Cc2ccccn2)nc1.
What is the InChIKey of N,N-bis(pyridin-2-ylmethyl)-1-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methanamine?
The InChIKey is AXXQBIPPXRBVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N7/c1-3-16-34-29(7-1)25-37(26-30-8-2-4-17-35-30)24-28-11-9-27(10-12-28)23-36-21-6-15-32-19-18-31-13-5-14-33-20-22-36/h1-4,7-12,16-17,31-33H,5-6,13-15,18-26H2.
What are the key properties of N,N-bis(pyridin-2-ylmethyl)-1-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methanamine?
N,N-bis(pyridin-2-ylmethyl)-1-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methanamine has a molecular weight of 501.72 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(pyridin-2-ylmethyl)-1-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methanamine is sourced from PubChem (CID 155546536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).