3-buta-1,3-dienyl-8-ethenyl-4-(2-iminoethyl)-N-methyltrideca-2,10-dien-1-amine

C22H36N2 — CID 123728852

IUPAC3-buta-1,3-dienyl-8-ethenyl-4-(2-iminoethyl)-N-methyltrideca-2,10-dien-1-amine
SMILES[H]/N=C/CC(CCCC(C=C)CC=CCC)C(C=CC=C)=CCNC
InChIInChI=1S/C22H36N2/c1-5-8-10-12-20(7-3)13-11-15-21(16-18-23)22(14-9-6-2)17-19-24-4/h6-10,14,17-18,20-21,23-24H,2-3,5,11-13,15-16,19H2,1,4H3/b10-8?,14-9?,22-17?,23-18+
InChIKeyQGZFDJIPDYQMDC-XENAFZGNSA-N
MW328.54 g/mol
LogP5.86
Rot. Bonds15

About 3-buta-1,3-dienyl-8-ethenyl-4-(2-iminoethyl)-N-methyltrideca-2,10-dien-1-amine

3-buta-1,3-dienyl-8-ethenyl-4-(2-iminoethyl)-N-methyltrideca-2,10-dien-1-amine (PubChem CID 123728852) has the molecular formula C22H36N2 and a molecular weight of 328.54 g/mol. Its IUPAC name is 3-buta-1,3-dienyl-8-ethenyl-4-(2-iminoethyl)-N-methyltrideca-2,10-dien-1-amine.

Molecular Properties

Compound Name3-buta-1,3-dienyl-8-ethenyl-4-(2-iminoethyl)-N-methyltrideca-2,10-dien-1-amine
PubChem CID123728852
Molecular FormulaC22H36N2
Molecular Weight328.54 g/mol
Exact Mass328.29
IUPAC Name3-buta-1,3-dienyl-8-ethenyl-4-(2-iminoethyl)-N-methyltrideca-2,10-dien-1-amine
SMILES[H]/N=C/CC(CCCC(C=C)CC=CCC)C(C=CC=C)=CCNC
InChIInChI=1S/C22H36N2/c1-5-8-10-12-20(7-3)13-11-15-21(16-18-23)22(14-9-6-2)17-19-24-4/h6-10,14,17-18,20-21,23-24H,2-3,5,11-13,15-16,19H2,1,4H3/b10-8?,14-9?,22-17?,23-18+
InChIKeyQGZFDJIPDYQMDC-XENAFZGNSA-N
XLogP5.86
TPSA35.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 134255433
N-methyl-6-[3-methyl-5-methylidene-4-[(8E)-3-methyl-8-(2-methylpropyl)undeca-1,8-dien-2-yl]cyclohexa-1,3-dien-1-yl]hex-2-en-1-amine
CID 135233489
(1Z,4Z,5Z)-4-ethylidene-2-(3-ethyliminopropyl)-6-methyl-N-prop-2-enylocta-1,5-dien-1-amine
CID 138528326
(Z)-3-(2,6-dimethylcyclohexen-1-yl)prop-2-en-1-imine;N-methylmethanamine
CID 141795611
ethane;(Z,7Z)-4-methylidene-1-methylimino-3-[(Z)-pent-3-enyl]-N-propyl-7-propylideneundec-8-en-2-amine
CID 142044105
N-ethylethanamine;(E)-2,4,5,8,11-pentamethyldodec-3-en-1-imine
CID 142284540
ethane;(2Z,4Z,7Z)-7-methylnona-2,4,7-trien-1-amine;4-methyloctane;propan-2-imine
CID 143122860
(Z)-but-2-ene;4-ethylheptane;(Z,4E)-3-methanimidoyl-N-methyl-4-[(3-methylbut-3-en-2-ylideneamino)methylidene]hex-2-en-1-amine
CID 143756107
Azane;ethane;3-iminopropan-1-amine;tetracyclo[7.6.2.04,17.012,16]heptadeca-1(15),2,4(17),5,9,11,13-heptaene
CID 144318071
N'-[(7E,11E)-6-methanimidoyl-8-methyl-14-propan-2-ylicosa-7,11-dienyl]hexane-1,6-diamine
CID 146336881
(2Z,4E)-9-[[(4E,7Z)-4-[(1Z)-buta-1,3-dienyl]-2,9-dimethyl-5-[1-(methylideneamino)propan-2-yl]deca-4,7-dienylidene]amino]-N,7-diethyl-4-[(Z)-hept-2-en-4-yl]-6-methylidenenona-2,4-dien-1-amine
CID 166806546
N-butyl-2-[(5-ethylcyclohepten-1-yl)methyl]-3-iminopropan-1-amine
CID 166963206

Frequently Asked Questions

What is the IUPAC name of 3-buta-1,3-dienyl-8-ethenyl-4-(2-iminoethyl)-N-methyltrideca-2,10-dien-1-amine?
The IUPAC name of 3-buta-1,3-dienyl-8-ethenyl-4-(2-iminoethyl)-N-methyltrideca-2,10-dien-1-amine (CID 123728852) is 3-buta-1,3-dienyl-8-ethenyl-4-(2-iminoethyl)-N-methyltrideca-2,10-dien-1-amine.
What is the SMILES notation for 3-buta-1,3-dienyl-8-ethenyl-4-(2-iminoethyl)-N-methyltrideca-2,10-dien-1-amine?
The canonical SMILES for 3-buta-1,3-dienyl-8-ethenyl-4-(2-iminoethyl)-N-methyltrideca-2,10-dien-1-amine is [H]/N=C/CC(CCCC(C=C)CC=CCC)C(C=CC=C)=CCNC.
What is the InChIKey of 3-buta-1,3-dienyl-8-ethenyl-4-(2-iminoethyl)-N-methyltrideca-2,10-dien-1-amine?
The InChIKey is QGZFDJIPDYQMDC-XENAFZGNSA-N. The full InChI is InChI=1S/C22H36N2/c1-5-8-10-12-20(7-3)13-11-15-21(16-18-23)22(14-9-6-2)17-19-24-4/h6-10,14,17-18,20-21,23-24H,2-3,5,11-13,15-16,19H2,1,4H3/b10-8?,14-9?,22-17?,23-18+.
What are the key properties of 3-buta-1,3-dienyl-8-ethenyl-4-(2-iminoethyl)-N-methyltrideca-2,10-dien-1-amine?
3-buta-1,3-dienyl-8-ethenyl-4-(2-iminoethyl)-N-methyltrideca-2,10-dien-1-amine has a molecular weight of 328.54 g/mol, XLogP of 5.86, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-buta-1,3-dienyl-8-ethenyl-4-(2-iminoethyl)-N-methyltrideca-2,10-dien-1-amine is sourced from PubChem (CID 123728852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).