4-tridecoxyhexadecane-1,2-diamine

C29H62N2O — CID 88638312

IUPAC4-tridecoxyhexadecane-1,2-diamine
SMILESCCCCCCCCCCCCCOC(CCCCCCCCCCCC)CC(N)CN
InChIInChI=1S/C29H62N2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-32-29(26-28(31)27-30)24-22-20-18-16-14-12-10-8-6-4-2/h28-29H,3-27,30-31H2,1-2H3
InChIKeyYAPFAIHNULQMIR-UHFFFAOYSA-N
MW454.83 g/mol
LogP8.67
Rot. Bonds27

About 4-tridecoxyhexadecane-1,2-diamine

4-tridecoxyhexadecane-1,2-diamine (PubChem CID 88638312) has the molecular formula C29H62N2O and a molecular weight of 454.83 g/mol. Its IUPAC name is 4-tridecoxyhexadecane-1,2-diamine.

Molecular Properties

Compound Name4-tridecoxyhexadecane-1,2-diamine
PubChem CID88638312
Molecular FormulaC29H62N2O
Molecular Weight454.83 g/mol
Exact Mass454.49
IUPAC Name4-tridecoxyhexadecane-1,2-diamine
SMILESCCCCCCCCCCCCCOC(CCCCCCCCCCCC)CC(N)CN
InChIInChI=1S/C29H62N2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-32-29(26-28(31)27-30)24-22-20-18-16-14-12-10-8-6-4-2/h28-29H,3-27,30-31H2,1-2H3
InChIKeyYAPFAIHNULQMIR-UHFFFAOYSA-N
XLogP8.67
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.83
LogP ≤ 58.67
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

6-octoxyundecane
CID 20520524
10-decoxyicosane
CID 150196888
3-pentoxyhexadecan-1-amine
CID 153320725
(2R)-decane-1,2-diamine
CID 102595281
decane-1,2-diamine
CID 517618
2-dodecoxytridecan-1-ol
CID 23171962
2-tetradecoxydecan-1-ol
CID 155667265
5-octoxypentane-1,2-diamine
CID 20527044
1-(2-dodecoxydecoxy)dodecane
CID 175347971
2-dodecan-5-yloxyethanamine
CID 18672808
3,7-didodecoxydodecane
CID 123502949
3-octadecoxy-2-tetradecoxypropan-1-amine
CID 10209091

Frequently Asked Questions

What is the IUPAC name of 4-tridecoxyhexadecane-1,2-diamine?
The IUPAC name of 4-tridecoxyhexadecane-1,2-diamine (CID 88638312) is 4-tridecoxyhexadecane-1,2-diamine.
What is the SMILES notation for 4-tridecoxyhexadecane-1,2-diamine?
The canonical SMILES for 4-tridecoxyhexadecane-1,2-diamine is CCCCCCCCCCCCCOC(CCCCCCCCCCCC)CC(N)CN.
What is the InChIKey of 4-tridecoxyhexadecane-1,2-diamine?
The InChIKey is YAPFAIHNULQMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H62N2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-32-29(26-28(31)27-30)24-22-20-18-16-14-12-10-8-6-4-2/h28-29H,3-27,30-31H2,1-2H3.
What are the key properties of 4-tridecoxyhexadecane-1,2-diamine?
4-tridecoxyhexadecane-1,2-diamine has a molecular weight of 454.83 g/mol, XLogP of 8.67, 27 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tridecoxyhexadecane-1,2-diamine is sourced from PubChem (CID 88638312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).