N'-[1-(2,6-diphenyl-4-pyridinyl)propyl]-N,N-diethyl-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine

C39H45N3 — CID 71070184

IUPACN'-[1-(2,6-diphenyl-4-pyridinyl)propyl]-N,N-diethyl-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine
SMILESCCC(c1cc(-c2ccccc2)nc(-c2ccccc2)c1)N(CCCCN(CC)CC)Cc1ccc2ccccc2c1
InChIInChI=1S/C39H45N3/c1-4-39(36-28-37(33-18-9-7-10-19-33)40-38(29-36)34-20-11-8-12-21-34)42(26-16-15-25-41(5-2)6-3)30-31-23-24-32-17-13-14-22-35(32)27-31/h7-14,17-24,27-29,39H,4-6,15-16,25-26,30H2,1-3H3
InChIKeyOCZBUDYJOMPLFS-UHFFFAOYSA-N
MW555.81 g/mol
LogP9.64
Rot. Bonds14

About N'-[1-(2,6-diphenyl-4-pyridinyl)propyl]-N,N-diethyl-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine

N'-[1-(2,6-diphenyl-4-pyridinyl)propyl]-N,N-diethyl-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine (PubChem CID 71070184) has the molecular formula C39H45N3 and a molecular weight of 555.81 g/mol. Its IUPAC name is N'-[1-(2,6-diphenyl-4-pyridinyl)propyl]-N,N-diethyl-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-[1-(2,6-diphenyl-4-pyridinyl)propyl]-N,N-diethyl-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine
PubChem CID71070184
Molecular FormulaC39H45N3
Molecular Weight555.81 g/mol
Exact Mass555.36
IUPAC NameN'-[1-(2,6-diphenyl-4-pyridinyl)propyl]-N,N-diethyl-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine
SMILESCCC(c1cc(-c2ccccc2)nc(-c2ccccc2)c1)N(CCCCN(CC)CC)Cc1ccc2ccccc2c1
InChIInChI=1S/C39H45N3/c1-4-39(36-28-37(33-18-9-7-10-19-33)40-38(29-36)34-20-11-8-12-21-34)42(26-16-15-25-41(5-2)6-3)30-31-23-24-32-17-13-14-22-35(32)27-31/h7-14,17-24,27-29,39H,4-6,15-16,25-26,30H2,1-3H3
InChIKeyOCZBUDYJOMPLFS-UHFFFAOYSA-N
XLogP9.64
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.81
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 N'-[1-(2,6-diphenyl-4-pyridinyl)propyl]-N,N-diethyl-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine?
The IUPAC name of N'-[1-(2,6-diphenyl-4-pyridinyl)propyl]-N,N-diethyl-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine (CID 71070184) is N'-[1-(2,6-diphenyl-4-pyridinyl)propyl]-N,N-diethyl-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine.
What is the SMILES notation for N'-[1-(2,6-diphenyl-4-pyridinyl)propyl]-N,N-diethyl-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine?
The canonical SMILES for N'-[1-(2,6-diphenyl-4-pyridinyl)propyl]-N,N-diethyl-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine is CCC(c1cc(-c2ccccc2)nc(-c2ccccc2)c1)N(CCCCN(CC)CC)Cc1ccc2ccccc2c1.
What is the InChIKey of N'-[1-(2,6-diphenyl-4-pyridinyl)propyl]-N,N-diethyl-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine?
The InChIKey is OCZBUDYJOMPLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N3/c1-4-39(36-28-37(33-18-9-7-10-19-33)40-38(29-36)34-20-11-8-12-21-34)42(26-16-15-25-41(5-2)6-3)30-31-23-24-32-17-13-14-22-35(32)27-31/h7-14,17-24,27-29,39H,4-6,15-16,25-26,30H2,1-3H3.
What are the key properties of N'-[1-(2,6-diphenyl-4-pyridinyl)propyl]-N,N-diethyl-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine?
N'-[1-(2,6-diphenyl-4-pyridinyl)propyl]-N,N-diethyl-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine has a molecular weight of 555.81 g/mol, XLogP of 9.64, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(2,6-diphenyl-4-pyridinyl)propyl]-N,N-diethyl-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine is sourced from PubChem (CID 71070184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).