N-[4-[6-(diethylamino)-3-pyridinyl]-2,4-dimethylpentyl]-5-docosylpyridin-2-amine

C43H76N4 — CID 139458996

IUPACN-[4-[6-(diethylamino)-3-pyridinyl]-2,4-dimethylpentyl]-5-docosylpyridin-2-amine
SMILESCCCCCCCCCCCCCCCCCCCCCCc1ccc(NCC(C)CC(C)(C)c2ccc(N(CC)CC)nc2)nc1
InChIInChI=1S/C43H76N4/c1-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39-30-32-41(45-36-39)44-35-38(4)34-43(5,6)40-31-33-42(46-37-40)47(8-2)9-3/h30-33,36-38H,7-29,34-35H2,1-6H3,(H,44,45)
InChIKeyMAJJDBKKLVUCJS-UHFFFAOYSA-N
MW649.11 g/mol
LogP13.10
Rot. Bonds30

About N-[4-[6-(diethylamino)-3-pyridinyl]-2,4-dimethylpentyl]-5-docosylpyridin-2-amine

N-[4-[6-(diethylamino)-3-pyridinyl]-2,4-dimethylpentyl]-5-docosylpyridin-2-amine (PubChem CID 139458996) has the molecular formula C43H76N4 and a molecular weight of 649.11 g/mol. Its IUPAC name is N-[4-[6-(diethylamino)-3-pyridinyl]-2,4-dimethylpentyl]-5-docosylpyridin-2-amine.

Molecular Properties

Compound NameN-[4-[6-(diethylamino)-3-pyridinyl]-2,4-dimethylpentyl]-5-docosylpyridin-2-amine
PubChem CID139458996
Molecular FormulaC43H76N4
Molecular Weight649.11 g/mol
Exact Mass648.61
IUPAC NameN-[4-[6-(diethylamino)-3-pyridinyl]-2,4-dimethylpentyl]-5-docosylpyridin-2-amine
SMILESCCCCCCCCCCCCCCCCCCCCCCc1ccc(NCC(C)CC(C)(C)c2ccc(N(CC)CC)nc2)nc1
InChIInChI=1S/C43H76N4/c1-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39-30-32-41(45-36-39)44-35-38(4)34-43(5,6)40-31-33-42(46-37-40)47(8-2)9-3/h30-33,36-38H,7-29,34-35H2,1-6H3,(H,44,45)
InChIKeyMAJJDBKKLVUCJS-UHFFFAOYSA-N
XLogP13.10
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.11
LogP ≤ 513.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylbutyl)-5-(trifluoromethyl)pyridin-2-amine
CID 62693316
2-N,2-N-diethyl-5-N-(2-methylpentyl)pyridine-2,5-diamine
CID 43697114
5-nonadecyl-2-(5-nonadecyl-2-pyridinyl)pyridine
CID 14048482
5-butyl-N-methylpyridin-2-amine
CID 139696772
N-(5-tert-butyl-2-pyridinyl)-2-methylbutane-1,4-diamine
CID 107875694
5-tert-butyl-N-(4-chloro-2-methylbutyl)pyridin-2-amine
CID 107875580
1-tert-butyl-4-undecylbenzene
CID 162402478
5-methyl-N-(2-methylbutyl)pyridin-2-amine
CID 62693752
5-(aminomethyl)-N-pentylpyridin-2-amine
CID 95437328
5-tert-butyl-N-(2,3,3-trimethylbutyl)pyridin-2-amine
CID 107874830
5-heptyl-2-(4-octylphenyl)pyridine
CID 19841858
N-butyl-5-(chloromethyl)-N-ethylpyridin-2-amine
CID 61256376

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(diethylamino)-3-pyridinyl]-2,4-dimethylpentyl]-5-docosylpyridin-2-amine?
The IUPAC name of N-[4-[6-(diethylamino)-3-pyridinyl]-2,4-dimethylpentyl]-5-docosylpyridin-2-amine (CID 139458996) is N-[4-[6-(diethylamino)-3-pyridinyl]-2,4-dimethylpentyl]-5-docosylpyridin-2-amine.
What is the SMILES notation for N-[4-[6-(diethylamino)-3-pyridinyl]-2,4-dimethylpentyl]-5-docosylpyridin-2-amine?
The canonical SMILES for N-[4-[6-(diethylamino)-3-pyridinyl]-2,4-dimethylpentyl]-5-docosylpyridin-2-amine is CCCCCCCCCCCCCCCCCCCCCCc1ccc(NCC(C)CC(C)(C)c2ccc(N(CC)CC)nc2)nc1.
What is the InChIKey of N-[4-[6-(diethylamino)-3-pyridinyl]-2,4-dimethylpentyl]-5-docosylpyridin-2-amine?
The InChIKey is MAJJDBKKLVUCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H76N4/c1-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39-30-32-41(45-36-39)44-35-38(4)34-43(5,6)40-31-33-42(46-37-40)47(8-2)9-3/h30-33,36-38H,7-29,34-35H2,1-6H3,(H,44,45).
What are the key properties of N-[4-[6-(diethylamino)-3-pyridinyl]-2,4-dimethylpentyl]-5-docosylpyridin-2-amine?
N-[4-[6-(diethylamino)-3-pyridinyl]-2,4-dimethylpentyl]-5-docosylpyridin-2-amine has a molecular weight of 649.11 g/mol, XLogP of 13.10, 30 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(diethylamino)-3-pyridinyl]-2,4-dimethylpentyl]-5-docosylpyridin-2-amine is sourced from PubChem (CID 139458996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).