N-[(Z)-octadec-9-enyl]formamide;trihydrochloride

C19H40Cl3NO — CID 174550663

IUPACN-[(Z)-octadec-9-enyl]formamide;trihydrochloride
SMILESCCCCCCCC/C=C\CCCCCCCCNC=O.Cl.Cl.Cl
InChIInChI=1S/C19H37NO.3ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21;;;/h9-10,19H,2-8,11-18H2,1H3,(H,20,21);3*1H/b10-9-;;;
InChIKeyXTMIQQAQESFAKQ-BZKIHGKGSA-N
MW404.89 g/mol
LogP7.04
Rot. Bonds17

About N-[(Z)-octadec-9-enyl]formamide;trihydrochloride

N-[(Z)-octadec-9-enyl]formamide;trihydrochloride (PubChem CID 174550663) has the molecular formula C19H40Cl3NO and a molecular weight of 404.89 g/mol. Its IUPAC name is N-[(Z)-octadec-9-enyl]formamide;trihydrochloride.

Molecular Properties

Compound NameN-[(Z)-octadec-9-enyl]formamide;trihydrochloride
PubChem CID174550663
Molecular FormulaC19H40Cl3NO
Molecular Weight404.89 g/mol
Exact Mass403.22
IUPAC NameN-[(Z)-octadec-9-enyl]formamide;trihydrochloride
SMILESCCCCCCCC/C=C\CCCCCCCCNC=O.Cl.Cl.Cl
InChIInChI=1S/C19H37NO.3ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21;;;/h9-10,19H,2-8,11-18H2,1H3,(H,20,21);3*1H/b10-9-;;;
InChIKeyXTMIQQAQESFAKQ-BZKIHGKGSA-N
XLogP7.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.89
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-tetracosylformamide
CID 54077607
N-pentacosylformamide
CID 88723962
N-[(Z)-4-hydroxydocos-13-enyl]formamide
CID 155296496
(Z)-N-hexadecyloctadec-9-en-1-amine
CID 86624385
(Z)-N-[(Z)-octadec-9-enyl]henicos-12-en-1-amine
CID 146653047
(E)-N-[(E)-heptadec-8-enyl]heptadec-8-en-1-amine
CID 162361236
ethane;N-pentylformamide
CID 145350301
(E)-octadec-8-enal
CID 5365013
(Z)-pentadec-6-enal
CID 10489351
(Z)-tetradec-8-enal
CID 6430188
(E)-heptadec-6-enal
CID 122214705
(E)-octacos-19-enal
CID 25245229

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-octadec-9-enyl]formamide;trihydrochloride?
The IUPAC name of N-[(Z)-octadec-9-enyl]formamide;trihydrochloride (CID 174550663) is N-[(Z)-octadec-9-enyl]formamide;trihydrochloride.
What is the SMILES notation for N-[(Z)-octadec-9-enyl]formamide;trihydrochloride?
The canonical SMILES for N-[(Z)-octadec-9-enyl]formamide;trihydrochloride is CCCCCCCC/C=C\CCCCCCCCNC=O.Cl.Cl.Cl.
What is the InChIKey of N-[(Z)-octadec-9-enyl]formamide;trihydrochloride?
The InChIKey is XTMIQQAQESFAKQ-BZKIHGKGSA-N. The full InChI is InChI=1S/C19H37NO.3ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21;;;/h9-10,19H,2-8,11-18H2,1H3,(H,20,21);3*1H/b10-9-;;;.
What are the key properties of N-[(Z)-octadec-9-enyl]formamide;trihydrochloride?
N-[(Z)-octadec-9-enyl]formamide;trihydrochloride has a molecular weight of 404.89 g/mol, XLogP of 7.04, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-octadec-9-enyl]formamide;trihydrochloride is sourced from PubChem (CID 174550663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).