butan-2-ylidene-(3-but-1-enylnona-1,6-dien-2-yl)-methylazanium

C18H32N+ — CID 123381207

IUPACbutan-2-ylidene-(3-but-1-enylnona-1,6-dien-2-yl)-methylazanium
SMILESC=C(C(C=CCC)CCC=CCC)/[N+](C)=C(\C)CC
InChIInChI=1S/C18H32N/c1-7-10-12-13-15-18(14-11-8-2)17(5)19(6)16(4)9-3/h10-12,14,18H,5,7-9,13,15H2,1-4,6H3/q+1/b12-10?,14-11?,19-16+
InChIKeyFYXIWJGSZPGEII-SBYYWVJISA-N
MW262.46 g/mol
LogP5.34
Rot. Bonds9

About butan-2-ylidene-(3-but-1-enylnona-1,6-dien-2-yl)-methylazanium

butan-2-ylidene-(3-but-1-enylnona-1,6-dien-2-yl)-methylazanium (PubChem CID 123381207) has the molecular formula C18H32N+ and a molecular weight of 262.46 g/mol. Its IUPAC name is butan-2-ylidene-(3-but-1-enylnona-1,6-dien-2-yl)-methylazanium.

Molecular Properties

Compound Namebutan-2-ylidene-(3-but-1-enylnona-1,6-dien-2-yl)-methylazanium
PubChem CID123381207
Molecular FormulaC18H32N+
Molecular Weight262.46 g/mol
Exact Mass262.25
IUPAC Namebutan-2-ylidene-(3-but-1-enylnona-1,6-dien-2-yl)-methylazanium
SMILESC=C(C(C=CCC)CCC=CCC)/[N+](C)=C(\C)CC
InChIInChI=1S/C18H32N/c1-7-10-12-13-15-18(14-11-8-2)17(5)19(6)16(4)9-3/h10-12,14,18H,5,7-9,13,15H2,1-4,6H3/q+1/b12-10?,14-11?,19-16+
InChIKeyFYXIWJGSZPGEII-SBYYWVJISA-N
XLogP5.34
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.46
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Hexyl-(6-methyloct-4-en-2-ylidene)-propylazanium
CID 123288679
ethane;N-[(Z)-4-methylhept-2-en-3-yl]but-3-en-1-imine
CID 142057665
(4Z)-N-methyl-3-(N-methyl-C-propan-2-ylcarbonimidoyl)-N-prop-1-en-2-ylhepta-1,4-dien-1-amine
CID 173751426
(5E)-2-[(E)-3,3-dimethylbut-1-enyl]-5-[(E)-4,4-dimethylpent-2-enylidene]-1,3,4-trimethyl-3,4-dihydropyrrol-1-ium
CID 157221999

Frequently Asked Questions

What is the IUPAC name of butan-2-ylidene-(3-but-1-enylnona-1,6-dien-2-yl)-methylazanium?
The IUPAC name of butan-2-ylidene-(3-but-1-enylnona-1,6-dien-2-yl)-methylazanium (CID 123381207) is butan-2-ylidene-(3-but-1-enylnona-1,6-dien-2-yl)-methylazanium.
What is the SMILES notation for butan-2-ylidene-(3-but-1-enylnona-1,6-dien-2-yl)-methylazanium?
The canonical SMILES for butan-2-ylidene-(3-but-1-enylnona-1,6-dien-2-yl)-methylazanium is C=C(C(C=CCC)CCC=CCC)/[N+](C)=C(\C)CC.
What is the InChIKey of butan-2-ylidene-(3-but-1-enylnona-1,6-dien-2-yl)-methylazanium?
The InChIKey is FYXIWJGSZPGEII-SBYYWVJISA-N. The full InChI is InChI=1S/C18H32N/c1-7-10-12-13-15-18(14-11-8-2)17(5)19(6)16(4)9-3/h10-12,14,18H,5,7-9,13,15H2,1-4,6H3/q+1/b12-10?,14-11?,19-16+.
What are the key properties of butan-2-ylidene-(3-but-1-enylnona-1,6-dien-2-yl)-methylazanium?
butan-2-ylidene-(3-but-1-enylnona-1,6-dien-2-yl)-methylazanium has a molecular weight of 262.46 g/mol, XLogP of 5.34, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylidene-(3-but-1-enylnona-1,6-dien-2-yl)-methylazanium is sourced from PubChem (CID 123381207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).