heptadec-1-en-2-yl-(2-imino-4-methylhexan-3-yl)-methylideneazanium

C25H49N2+ — CID 91022480

IUPACheptadec-1-en-2-yl-(2-imino-4-methylhexan-3-yl)-methylideneazanium
SMILES[H]/N=C(\C)C(C(C)CC)[N+](=C)C(=C)CCCCCCCCCCCCCCC
InChIInChI=1S/C25H49N2/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23(4)27(6)25(24(5)26)22(3)8-2/h22,25-26H,4,6-21H2,1-3,5H3/q+1/b26-24+
InChIKeyNPYIBBQQCHMSHL-SHHOIMCASA-N
MW377.68 g/mol
LogP8.15
Rot. Bonds19

About heptadec-1-en-2-yl-(2-imino-4-methylhexan-3-yl)-methylideneazanium

heptadec-1-en-2-yl-(2-imino-4-methylhexan-3-yl)-methylideneazanium (PubChem CID 91022480) has the molecular formula C25H49N2+ and a molecular weight of 377.68 g/mol. Its IUPAC name is heptadec-1-en-2-yl-(2-imino-4-methylhexan-3-yl)-methylideneazanium.

Molecular Properties

Compound Nameheptadec-1-en-2-yl-(2-imino-4-methylhexan-3-yl)-methylideneazanium
PubChem CID91022480
Molecular FormulaC25H49N2+
Molecular Weight377.68 g/mol
Exact Mass377.39
IUPAC Nameheptadec-1-en-2-yl-(2-imino-4-methylhexan-3-yl)-methylideneazanium
SMILES[H]/N=C(\C)C(C(C)CC)[N+](=C)C(=C)CCCCCCCCCCCCCCC
InChIInChI=1S/C25H49N2/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23(4)27(6)25(24(5)26)22(3)8-2/h22,25-26H,4,6-21H2,1-3,5H3/q+1/b26-24+
InChIKeyNPYIBBQQCHMSHL-SHHOIMCASA-N
XLogP8.15
TPSA26.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.68
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-iminobutan-2-yl)-N,4-dimethylhex-1-en-2-amine
CID 90999128
6-(5-ethylheptyl)-1-(3-methylbutyl)-2H-pyrazine
CID 123149816
2-Ethylheptylidene-hex-1-en-2-yl-methylazanium
CID 123416280
1-(4-methylpentyl)-6-(7-methylundecyl)-2H-pyrazine
CID 123998901
N-(4,4-dimethylpent-1-en-2-yl)-4-imino-N,2,6-trimethylnonan-2-amine
CID 155030327

Frequently Asked Questions

What is the IUPAC name of heptadec-1-en-2-yl-(2-imino-4-methylhexan-3-yl)-methylideneazanium?
The IUPAC name of heptadec-1-en-2-yl-(2-imino-4-methylhexan-3-yl)-methylideneazanium (CID 91022480) is heptadec-1-en-2-yl-(2-imino-4-methylhexan-3-yl)-methylideneazanium.
What is the SMILES notation for heptadec-1-en-2-yl-(2-imino-4-methylhexan-3-yl)-methylideneazanium?
The canonical SMILES for heptadec-1-en-2-yl-(2-imino-4-methylhexan-3-yl)-methylideneazanium is [H]/N=C(\C)C(C(C)CC)[N+](=C)C(=C)CCCCCCCCCCCCCCC.
What is the InChIKey of heptadec-1-en-2-yl-(2-imino-4-methylhexan-3-yl)-methylideneazanium?
The InChIKey is NPYIBBQQCHMSHL-SHHOIMCASA-N. The full InChI is InChI=1S/C25H49N2/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23(4)27(6)25(24(5)26)22(3)8-2/h22,25-26H,4,6-21H2,1-3,5H3/q+1/b26-24+.
What are the key properties of heptadec-1-en-2-yl-(2-imino-4-methylhexan-3-yl)-methylideneazanium?
heptadec-1-en-2-yl-(2-imino-4-methylhexan-3-yl)-methylideneazanium has a molecular weight of 377.68 g/mol, XLogP of 8.15, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptadec-1-en-2-yl-(2-imino-4-methylhexan-3-yl)-methylideneazanium is sourced from PubChem (CID 91022480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).