12-undecyltricosan-12-amine;hydrate

C34H73NO — CID 173445536

IUPAC12-undecyltricosan-12-amine;hydrate
SMILESCCCCCCCCCCCC(N)(CCCCCCCCCCC)CCCCCCCCCCC.O
InChIInChI=1S/C34H71N.H2O/c1-4-7-10-13-16-19-22-25-28-31-34(35,32-29-26-23-20-17-14-11-8-5-2)33-30-27-24-21-18-15-12-9-6-3;/h4-33,35H2,1-3H3;1H2
InChIKeyXTGMXMKXMUWWRY-UHFFFAOYSA-N
MW511.96 g/mol
LogP11.62
Rot. Bonds30

About 12-undecyltricosan-12-amine;hydrate

12-undecyltricosan-12-amine;hydrate (PubChem CID 173445536) has the molecular formula C34H73NO and a molecular weight of 511.96 g/mol. Its IUPAC name is 12-undecyltricosan-12-amine;hydrate.

Molecular Properties

Compound Name12-undecyltricosan-12-amine;hydrate
PubChem CID173445536
Molecular FormulaC34H73NO
Molecular Weight511.96 g/mol
Exact Mass511.57
IUPAC Name12-undecyltricosan-12-amine;hydrate
SMILESCCCCCCCCCCCC(N)(CCCCCCCCCCC)CCCCCCCCCCC.O
InChIInChI=1S/C34H71N.H2O/c1-4-7-10-13-16-19-22-25-28-31-34(35,32-29-26-23-20-17-14-11-8-5-2)33-30-27-24-21-18-15-12-9-6-3;/h4-33,35H2,1-3H3;1H2
InChIKeyXTGMXMKXMUWWRY-UHFFFAOYSA-N
XLogP11.62
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds30
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.96
LogP ≤ 511.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

11-decylhenicosan-11-amine
CID 19847882
7-hexylpentadecan-7-amine;hydrochloride
CID 173241489
10-nonylnonadecan-10-amine;hydroiodide
CID 173404185
5-butylhexadecan-5-amine
CID 22244897
9-heptylheptadecan-9-amine;hydrochloride
CID 173435584
15-tetradecylnonacosan-15-amine;hydrochloride
CID 173325035
12-undecyltetracosan-12-amine;hydrochloride
CID 173403860
4-propylpentadecan-4-amine
CID 22244918
4-propylundecan-4-amine
CID 166728969
4-pentadecylheptane-1,4,7-triamine
CID 156536321
3-ethylnonadecan-3-amine
CID 19028625
3-ethyltetracosan-3-amine;hydrochloride
CID 173207893

Frequently Asked Questions

What is the IUPAC name of 12-undecyltricosan-12-amine;hydrate?
The IUPAC name of 12-undecyltricosan-12-amine;hydrate (CID 173445536) is 12-undecyltricosan-12-amine;hydrate.
What is the SMILES notation for 12-undecyltricosan-12-amine;hydrate?
The canonical SMILES for 12-undecyltricosan-12-amine;hydrate is CCCCCCCCCCCC(N)(CCCCCCCCCCC)CCCCCCCCCCC.O.
What is the InChIKey of 12-undecyltricosan-12-amine;hydrate?
The InChIKey is XTGMXMKXMUWWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H71N.H2O/c1-4-7-10-13-16-19-22-25-28-31-34(35,32-29-26-23-20-17-14-11-8-5-2)33-30-27-24-21-18-15-12-9-6-3;/h4-33,35H2,1-3H3;1H2.
What are the key properties of 12-undecyltricosan-12-amine;hydrate?
12-undecyltricosan-12-amine;hydrate has a molecular weight of 511.96 g/mol, XLogP of 11.62, 30 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-undecyltricosan-12-amine;hydrate is sourced from PubChem (CID 173445536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).