methyl hydrogen carbonate;9-octylheptadecan-9-amine

C27H57NO3 — CID 173070784

IUPACmethyl hydrogen carbonate;9-octylheptadecan-9-amine
SMILESCCCCCCCCC(N)(CCCCCCCC)CCCCCCCC.COC(=O)O
InChIInChI=1S/C25H53N.C2H4O3/c1-4-7-10-13-16-19-22-25(26,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-5-2(3)4/h4-24,26H2,1-3H3;1H3,(H,3,4)
InChIKeyQUAGBLIECLZLQJ-UHFFFAOYSA-N
MW443.76 g/mol
LogP9.25
Rot. Bonds21

About methyl hydrogen carbonate;9-octylheptadecan-9-amine

methyl hydrogen carbonate;9-octylheptadecan-9-amine (PubChem CID 173070784) has the molecular formula C27H57NO3 and a molecular weight of 443.76 g/mol. Its IUPAC name is methyl hydrogen carbonate;9-octylheptadecan-9-amine.

Molecular Properties

Compound Namemethyl hydrogen carbonate;9-octylheptadecan-9-amine
PubChem CID173070784
Molecular FormulaC27H57NO3
Molecular Weight443.76 g/mol
Exact Mass443.43
IUPAC Namemethyl hydrogen carbonate;9-octylheptadecan-9-amine
SMILESCCCCCCCCC(N)(CCCCCCCC)CCCCCCCC.COC(=O)O
InChIInChI=1S/C25H53N.C2H4O3/c1-4-7-10-13-16-19-22-25(26,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-5-2(3)4/h4-24,26H2,1-3H3;1H3,(H,3,4)
InChIKeyQUAGBLIECLZLQJ-UHFFFAOYSA-N
XLogP9.25
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.76
LogP ≤ 59.25
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

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
12-undecyltricosan-12-amine;hydrate
CID 173445536
9-heptylheptadecan-9-amine;hydrochloride
CID 173435584
15-tetradecylnonacosan-15-amine;hydrochloride
CID 173325035
12-undecyltetracosan-12-amine;hydrochloride
CID 173403860
formic acid;9-octylheptadecan-9-amine
CID 173166613
13-dodecylpentacosan-13-amine;sulfuric acid
CID 173210525
8-heptylpentadecan-8-amine;sulfuric acid
CID 173205041
methyl 2-amino-2-hydroxytetradecanoate
CID 174591192

Frequently Asked Questions

What is the IUPAC name of methyl hydrogen carbonate;9-octylheptadecan-9-amine?
The IUPAC name of methyl hydrogen carbonate;9-octylheptadecan-9-amine (CID 173070784) is methyl hydrogen carbonate;9-octylheptadecan-9-amine.
What is the SMILES notation for methyl hydrogen carbonate;9-octylheptadecan-9-amine?
The canonical SMILES for methyl hydrogen carbonate;9-octylheptadecan-9-amine is CCCCCCCCC(N)(CCCCCCCC)CCCCCCCC.COC(=O)O.
What is the InChIKey of methyl hydrogen carbonate;9-octylheptadecan-9-amine?
The InChIKey is QUAGBLIECLZLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H53N.C2H4O3/c1-4-7-10-13-16-19-22-25(26,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-5-2(3)4/h4-24,26H2,1-3H3;1H3,(H,3,4).
What are the key properties of methyl hydrogen carbonate;9-octylheptadecan-9-amine?
methyl hydrogen carbonate;9-octylheptadecan-9-amine has a molecular weight of 443.76 g/mol, XLogP of 9.25, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hydrogen carbonate;9-octylheptadecan-9-amine is sourced from PubChem (CID 173070784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).