(9Z)-5-buta-1,3-dien-2-yl-4-(butan-2-ylideneamino)-N-methyl-8-methylideneundeca-1,9-dien-2-amine

C21H34N2 — CID 167310537

IUPAC(9Z)-5-buta-1,3-dien-2-yl-4-(butan-2-ylideneamino)-N-methyl-8-methylideneundeca-1,9-dien-2-amine
SMILESC=CC(=C)C(CCC(=C)/C=C\C)C(CC(=C)NC)/N=C(\C)CC
InChIInChI=1S/C21H34N2/c1-9-12-16(4)13-14-20(17(5)10-2)21(15-19(7)22-8)23-18(6)11-3/h9-10,12,20-22H,2,4-5,7,11,13-15H2,1,3,6,8H3/b12-9-,23-18+
InChIKeySWOYHMBHHBRHNE-OMSLWSBISA-N
MW314.52 g/mol
LogP5.62
Rot. Bonds12

About (9Z)-5-buta-1,3-dien-2-yl-4-(butan-2-ylideneamino)-N-methyl-8-methylideneundeca-1,9-dien-2-amine

(9Z)-5-buta-1,3-dien-2-yl-4-(butan-2-ylideneamino)-N-methyl-8-methylideneundeca-1,9-dien-2-amine (PubChem CID 167310537) has the molecular formula C21H34N2 and a molecular weight of 314.52 g/mol. Its IUPAC name is (9Z)-5-buta-1,3-dien-2-yl-4-(butan-2-ylideneamino)-N-methyl-8-methylideneundeca-1,9-dien-2-amine.

Molecular Properties

Compound Name(9Z)-5-buta-1,3-dien-2-yl-4-(butan-2-ylideneamino)-N-methyl-8-methylideneundeca-1,9-dien-2-amine
PubChem CID167310537
Molecular FormulaC21H34N2
Molecular Weight314.52 g/mol
Exact Mass314.27
IUPAC Name(9Z)-5-buta-1,3-dien-2-yl-4-(butan-2-ylideneamino)-N-methyl-8-methylideneundeca-1,9-dien-2-amine
SMILESC=CC(=C)C(CCC(=C)/C=C\C)C(CC(=C)NC)/N=C(\C)CC
InChIInChI=1S/C21H34N2/c1-9-12-16(4)13-14-20(17(5)10-2)21(15-19(7)22-8)23-18(6)11-3/h9-10,12,20-22H,2,4-5,7,11,13-15H2,1,3,6,8H3/b12-9-,23-18+
InChIKeySWOYHMBHHBRHNE-OMSLWSBISA-N
XLogP5.62
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.52
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9Z)-5-buta-1,3-dien-2-yl-4-(butan-2-ylideneamino)-N-methyl-8-methylideneundeca-1,9-dien-2-amine?
The IUPAC name of (9Z)-5-buta-1,3-dien-2-yl-4-(butan-2-ylideneamino)-N-methyl-8-methylideneundeca-1,9-dien-2-amine (CID 167310537) is (9Z)-5-buta-1,3-dien-2-yl-4-(butan-2-ylideneamino)-N-methyl-8-methylideneundeca-1,9-dien-2-amine.
What is the SMILES notation for (9Z)-5-buta-1,3-dien-2-yl-4-(butan-2-ylideneamino)-N-methyl-8-methylideneundeca-1,9-dien-2-amine?
The canonical SMILES for (9Z)-5-buta-1,3-dien-2-yl-4-(butan-2-ylideneamino)-N-methyl-8-methylideneundeca-1,9-dien-2-amine is C=CC(=C)C(CCC(=C)/C=C\C)C(CC(=C)NC)/N=C(\C)CC.
What is the InChIKey of (9Z)-5-buta-1,3-dien-2-yl-4-(butan-2-ylideneamino)-N-methyl-8-methylideneundeca-1,9-dien-2-amine?
The InChIKey is SWOYHMBHHBRHNE-OMSLWSBISA-N. The full InChI is InChI=1S/C21H34N2/c1-9-12-16(4)13-14-20(17(5)10-2)21(15-19(7)22-8)23-18(6)11-3/h9-10,12,20-22H,2,4-5,7,11,13-15H2,1,3,6,8H3/b12-9-,23-18+.
What are the key properties of (9Z)-5-buta-1,3-dien-2-yl-4-(butan-2-ylideneamino)-N-methyl-8-methylideneundeca-1,9-dien-2-amine?
(9Z)-5-buta-1,3-dien-2-yl-4-(butan-2-ylideneamino)-N-methyl-8-methylideneundeca-1,9-dien-2-amine has a molecular weight of 314.52 g/mol, XLogP of 5.62, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-5-buta-1,3-dien-2-yl-4-(butan-2-ylideneamino)-N-methyl-8-methylideneundeca-1,9-dien-2-amine is sourced from PubChem (CID 167310537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).