(2S,3S)-2-N,2-N-dimethyloctadecane-1,2,3-triamine

C20H45N3 — CID 146311953

IUPAC(2S,3S)-2-N,2-N-dimethyloctadecane-1,2,3-triamine
SMILESCCCCCCCCCCCCCCC[C@H](N)[C@H](CN)N(C)C
InChIInChI=1S/C20H45N3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)20(18-21)23(2)3/h19-20H,4-18,21-22H2,1-3H3/t19-,20-/m0/s1
InChIKeyUISOALSXQDJSJJ-PMACEKPBSA-N
MW327.60 g/mol
LogP4.68
Rot. Bonds17

About (2S,3S)-2-N,2-N-dimethyloctadecane-1,2,3-triamine

(2S,3S)-2-N,2-N-dimethyloctadecane-1,2,3-triamine (PubChem CID 146311953) has the molecular formula C20H45N3 and a molecular weight of 327.60 g/mol. Its IUPAC name is (2S,3S)-2-N,2-N-dimethyloctadecane-1,2,3-triamine.

Molecular Properties

Compound Name(2S,3S)-2-N,2-N-dimethyloctadecane-1,2,3-triamine
PubChem CID146311953
Molecular FormulaC20H45N3
Molecular Weight327.60 g/mol
Exact Mass327.36
IUPAC Name(2S,3S)-2-N,2-N-dimethyloctadecane-1,2,3-triamine
SMILESCCCCCCCCCCCCCCC[C@H](N)[C@H](CN)N(C)C
InChIInChI=1S/C20H45N3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)20(18-21)23(2)3/h19-20H,4-18,21-22H2,1-3H3/t19-,20-/m0/s1
InChIKeyUISOALSXQDJSJJ-PMACEKPBSA-N
XLogP4.68
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.60
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-Bis(3-aminopropyl)dodecylamine
CID 75407
1,2-Ethanediamine, N-(2-aminoethyl)-N'-dodecyl-
CID 77291
1-N-dodecylbutane-1,2,4-triamine
CID 10588206
N'-tetradecylethane-1,2-diamine
CID 263205
Xinjunan
CID 93665
1-N-dodecylpentane-1,2,5-triamine
CID 10108024
1-N-tetradecylhexane-1,2,6-triamine
CID 10520292
1-N-dodecylhexane-1,2,6-triamine
CID 10637910
1-N-hexadecylhexane-1,2,6-triamine
CID 10665912
N1,N1-diethylhexadecane-1,2-diamine
CID 10403265
N,N'-Bis((3-amino)butyl)-1,8-octanediamine
CID 14585911
N,N'-Bis(2-octyl)ethylenediamine
CID 469911

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-N,2-N-dimethyloctadecane-1,2,3-triamine?
The IUPAC name of (2S,3S)-2-N,2-N-dimethyloctadecane-1,2,3-triamine (CID 146311953) is (2S,3S)-2-N,2-N-dimethyloctadecane-1,2,3-triamine.
What is the SMILES notation for (2S,3S)-2-N,2-N-dimethyloctadecane-1,2,3-triamine?
The canonical SMILES for (2S,3S)-2-N,2-N-dimethyloctadecane-1,2,3-triamine is CCCCCCCCCCCCCCC[C@H](N)[C@H](CN)N(C)C.
What is the InChIKey of (2S,3S)-2-N,2-N-dimethyloctadecane-1,2,3-triamine?
The InChIKey is UISOALSXQDJSJJ-PMACEKPBSA-N. The full InChI is InChI=1S/C20H45N3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)20(18-21)23(2)3/h19-20H,4-18,21-22H2,1-3H3/t19-,20-/m0/s1.
What are the key properties of (2S,3S)-2-N,2-N-dimethyloctadecane-1,2,3-triamine?
(2S,3S)-2-N,2-N-dimethyloctadecane-1,2,3-triamine has a molecular weight of 327.60 g/mol, XLogP of 4.68, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-N,2-N-dimethyloctadecane-1,2,3-triamine is sourced from PubChem (CID 146311953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).