N-dodecyl-N-[2-(3-methyl-4-tetradecyl-1,4-diazepan-1-yl)ethyl]tridecan-1-amine

C47H97N3 — CID 166922625

IUPACN-dodecyl-N-[2-(3-methyl-4-tetradecyl-1,4-diazepan-1-yl)ethyl]tridecan-1-amine
SMILESCCCCCCCCCCCCCCN1CCCN(CCN(CCCCCCCCCCCC)CCCCCCCCCCCCC)CC1C
InChIInChI=1S/C47H97N3/c1-5-8-11-14-17-20-23-25-28-31-34-37-42-50-43-38-41-49(46-47(50)4)45-44-48(39-35-32-29-26-22-19-16-13-10-7-3)40-36-33-30-27-24-21-18-15-12-9-6-2/h47H,5-46H2,1-4H3
InChIKeyNATMPGLEGVBAKU-UHFFFAOYSA-N
MW704.31 g/mol
LogP14.62
Rot. Bonds39

About N-dodecyl-N-[2-(3-methyl-4-tetradecyl-1,4-diazepan-1-yl)ethyl]tridecan-1-amine

N-dodecyl-N-[2-(3-methyl-4-tetradecyl-1,4-diazepan-1-yl)ethyl]tridecan-1-amine (PubChem CID 166922625) has the molecular formula C47H97N3 and a molecular weight of 704.31 g/mol. Its IUPAC name is N-dodecyl-N-[2-(3-methyl-4-tetradecyl-1,4-diazepan-1-yl)ethyl]tridecan-1-amine.

Molecular Properties

Compound NameN-dodecyl-N-[2-(3-methyl-4-tetradecyl-1,4-diazepan-1-yl)ethyl]tridecan-1-amine
PubChem CID166922625
Molecular FormulaC47H97N3
Molecular Weight704.31 g/mol
Exact Mass703.77
IUPAC NameN-dodecyl-N-[2-(3-methyl-4-tetradecyl-1,4-diazepan-1-yl)ethyl]tridecan-1-amine
SMILESCCCCCCCCCCCCCCN1CCCN(CCN(CCCCCCCCCCCC)CCCCCCCCCCCCC)CC1C
InChIInChI=1S/C47H97N3/c1-5-8-11-14-17-20-23-25-28-31-34-37-42-50-43-38-41-49(46-47(50)4)45-44-48(39-35-32-29-26-22-19-16-13-10-7-3)40-36-33-30-27-24-21-18-15-12-9-6-2/h47H,5-46H2,1-4H3
InChIKeyNATMPGLEGVBAKU-UHFFFAOYSA-N
XLogP14.62
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds39
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.31
LogP ≤ 514.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-dodecyl-N-[2-(3-methyl-4-tetradecyl-1,4-diazepan-1-yl)ethyl]tridecan-1-amine with MolForge

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Related Compounds

N-[3-(3-methyl-4-pentadecyl-1,4-diazepan-1-yl)propyl]-N-undecyldodecan-1-amine;N-methyl-N-tridecyltridecan-1-amine
CID 168888189
N-dodecyl-N-(2-piperidin-1-ylethyl)dodecan-1-amine;methane
CID 159896552
N-[2-[4-[2-[2-(azacycloundec-1-yl)ethyl-hexylamino]ethyl]piperazin-1-yl]ethyl]-N-undecyldodecan-1-amine
CID 170754923
tridecyl 3-[3-[(3R)-4-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl]-3-methylpiperazin-1-yl]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 73388577
1-heptyl-2-methylaziridine
CID 142378837
N-[8-(2-octylcyclopropyl)octyl]-N-(2-pyrrolidin-1-ylethyl)decan-1-amine
CID 71239544
3-[hexyl(2-pyrrolidin-1-ylethyl)amino]propanoic acid
CID 82329905
(E)-N-decyl-N-(2-pyrrolidin-1-ylethyl)hexadec-9-en-1-amine
CID 71498446
(Z)-N-decyl-N-(2-pyrrolidin-1-ylethyl)hexadec-9-en-1-amine
CID 71241105
4-[2-[heptadeca-9,12-dienyl(octadeca-9,12-dienyl)amino]ethyl]-N,N,1-tris(octadeca-9,12-dienyl)piperazin-2-amine
CID 123283979
2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidin-3-yl]ethyl 2-[di(nonyl)amino]acetate
CID 146260771
2-methyl-1-pentylazepane
CID 134994557

Frequently Asked Questions

What is the IUPAC name of N-dodecyl-N-[2-(3-methyl-4-tetradecyl-1,4-diazepan-1-yl)ethyl]tridecan-1-amine?
The IUPAC name of N-dodecyl-N-[2-(3-methyl-4-tetradecyl-1,4-diazepan-1-yl)ethyl]tridecan-1-amine (CID 166922625) is N-dodecyl-N-[2-(3-methyl-4-tetradecyl-1,4-diazepan-1-yl)ethyl]tridecan-1-amine.
What is the SMILES notation for N-dodecyl-N-[2-(3-methyl-4-tetradecyl-1,4-diazepan-1-yl)ethyl]tridecan-1-amine?
The canonical SMILES for N-dodecyl-N-[2-(3-methyl-4-tetradecyl-1,4-diazepan-1-yl)ethyl]tridecan-1-amine is CCCCCCCCCCCCCCN1CCCN(CCN(CCCCCCCCCCCC)CCCCCCCCCCCCC)CC1C.
What is the InChIKey of N-dodecyl-N-[2-(3-methyl-4-tetradecyl-1,4-diazepan-1-yl)ethyl]tridecan-1-amine?
The InChIKey is NATMPGLEGVBAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H97N3/c1-5-8-11-14-17-20-23-25-28-31-34-37-42-50-43-38-41-49(46-47(50)4)45-44-48(39-35-32-29-26-22-19-16-13-10-7-3)40-36-33-30-27-24-21-18-15-12-9-6-2/h47H,5-46H2,1-4H3.
What are the key properties of N-dodecyl-N-[2-(3-methyl-4-tetradecyl-1,4-diazepan-1-yl)ethyl]tridecan-1-amine?
N-dodecyl-N-[2-(3-methyl-4-tetradecyl-1,4-diazepan-1-yl)ethyl]tridecan-1-amine has a molecular weight of 704.31 g/mol, XLogP of 14.62, 39 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-dodecyl-N-[2-(3-methyl-4-tetradecyl-1,4-diazepan-1-yl)ethyl]tridecan-1-amine is sourced from PubChem (CID 166922625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).