(butylideneamino)-ethyl-methyl-(6-methylidenenona-2,4-dien-3-yl)azanium

C17H31N2+ — CID 123971553

IUPAC(butylideneamino)-ethyl-methyl-(6-methylidenenona-2,4-dien-3-yl)azanium
SMILESC=C(C=CC(=CC)[N+](C)(CC)N=CCCC)CCC
InChIInChI=1S/C17H31N2/c1-7-11-15-18-19(6,10-4)17(9-3)14-13-16(5)12-8-2/h9,13-15H,5,7-8,10-12H2,1-4,6H3/q+1
InChIKeyBEKLQWVGWSACEW-UHFFFAOYSA-N
MW263.45 g/mol
LogP5.06
Rot. Bonds9

About (butylideneamino)-ethyl-methyl-(6-methylidenenona-2,4-dien-3-yl)azanium

(butylideneamino)-ethyl-methyl-(6-methylidenenona-2,4-dien-3-yl)azanium (PubChem CID 123971553) has the molecular formula C17H31N2+ and a molecular weight of 263.45 g/mol. Its IUPAC name is (butylideneamino)-ethyl-methyl-(6-methylidenenona-2,4-dien-3-yl)azanium.

Molecular Properties

Compound Name(butylideneamino)-ethyl-methyl-(6-methylidenenona-2,4-dien-3-yl)azanium
PubChem CID123971553
Molecular FormulaC17H31N2+
Molecular Weight263.45 g/mol
Exact Mass263.25
IUPAC Name(butylideneamino)-ethyl-methyl-(6-methylidenenona-2,4-dien-3-yl)azanium
SMILESC=C(C=CC(=CC)[N+](C)(CC)N=CCCC)CCC
InChIInChI=1S/C17H31N2/c1-7-11-15-18-19(6,10-4)17(9-3)14-13-16(5)12-8-2/h9,13-15H,5,7-8,10-12H2,1-4,6H3/q+1
InChIKeyBEKLQWVGWSACEW-UHFFFAOYSA-N
XLogP5.06
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.45
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2E,4Z)-6-methylhepta-2,4-dien-3-yl]-3,4-dihydropyrazole
CID 89382698
[(4Z,7Z)-9-(diethylamino)-5-[(E)-hex-2-en-2-yl]deca-4,7,9-trienylidene]-diethylazanium
CID 118120033
N-(butylideneamino)-N,4,7-trimethylnona-2,4,6-trien-3-amine
CID 123469461
(Z)-but-2-ene;N-methyl-N-[(E)-[(Z,4E)-4-prop-2-enylideneoct-5-en-3-ylidene]amino]buta-1,3-dien-2-amine
CID 142877910
ethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3,4-dihydropyrazole
CID 144847856
(2E,4Z,7Z)-N-ethenyl-7-ethyl-N-[(Z)-ethylideneamino]nona-2,4,7-trien-3-amine
CID 146587969
(2E,4Z)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-[(Z)-prop-1-enyl]-N-[(Z)-propylideneamino]hexa-2,4-dien-1-amine
CID 155004453
(2E,4Z)-N-[(Z)-ethylideneamino]-N,5-dimethylhepta-2,4-dien-2-amine
CID 156238475
(3E,5Z)-N-[(Z)-ethylideneamino]-N,2-dimethylocta-3,5,7-trien-4-amine
CID 156526484
(5E)-5-[(Z)-2-ethylbut-2-enylidene]-1-methyl-4H-pyrazole
CID 166814551
(1Z,6Z)-9-methyl-4,5-dihydro-3H-pyrido[1,2-b]diazocine
CID 168257798
(2E,4Z,6Z)-N-ethyl-6-methyl-N-[(Z)-prop-2-enylideneamino]octa-2,4,6-trien-3-amine
CID 169825153

Frequently Asked Questions

What is the IUPAC name of (butylideneamino)-ethyl-methyl-(6-methylidenenona-2,4-dien-3-yl)azanium?
The IUPAC name of (butylideneamino)-ethyl-methyl-(6-methylidenenona-2,4-dien-3-yl)azanium (CID 123971553) is (butylideneamino)-ethyl-methyl-(6-methylidenenona-2,4-dien-3-yl)azanium.
What is the SMILES notation for (butylideneamino)-ethyl-methyl-(6-methylidenenona-2,4-dien-3-yl)azanium?
The canonical SMILES for (butylideneamino)-ethyl-methyl-(6-methylidenenona-2,4-dien-3-yl)azanium is C=C(C=CC(=CC)[N+](C)(CC)N=CCCC)CCC.
What is the InChIKey of (butylideneamino)-ethyl-methyl-(6-methylidenenona-2,4-dien-3-yl)azanium?
The InChIKey is BEKLQWVGWSACEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N2/c1-7-11-15-18-19(6,10-4)17(9-3)14-13-16(5)12-8-2/h9,13-15H,5,7-8,10-12H2,1-4,6H3/q+1.
What are the key properties of (butylideneamino)-ethyl-methyl-(6-methylidenenona-2,4-dien-3-yl)azanium?
(butylideneamino)-ethyl-methyl-(6-methylidenenona-2,4-dien-3-yl)azanium has a molecular weight of 263.45 g/mol, XLogP of 5.06, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (butylideneamino)-ethyl-methyl-(6-methylidenenona-2,4-dien-3-yl)azanium is sourced from PubChem (CID 123971553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).