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

C22H36N2 — CID 166966004

IUPAC(9Z)-5-buta-1,3-dien-2-yl-N-methyl-4-(3-methylbutan-2-ylideneamino)-8-methylideneundeca-1,9-dien-2-amine
SMILESC=CC(=C)C(CCC(=C)/C=C\C)C(CC(=C)NC)/N=C(\C)C(C)C
InChIInChI=1S/C22H36N2/c1-10-12-17(5)13-14-21(18(6)11-2)22(15-19(7)23-9)24-20(8)16(3)4/h10-12,16,21-23H,2,5-7,13-15H2,1,3-4,8-9H3/b12-10-,24-20+
InChIKeyHBQNOICFIIVEJQ-PMUISYBUSA-N
MW328.54 g/mol
LogP5.87
Rot. Bonds12

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

(9Z)-5-buta-1,3-dien-2-yl-N-methyl-4-(3-methylbutan-2-ylideneamino)-8-methylideneundeca-1,9-dien-2-amine (PubChem CID 166966004) has the molecular formula C22H36N2 and a molecular weight of 328.54 g/mol. Its IUPAC name is (9Z)-5-buta-1,3-dien-2-yl-N-methyl-4-(3-methylbutan-2-ylideneamino)-8-methylideneundeca-1,9-dien-2-amine.

Molecular Properties

Compound Name(9Z)-5-buta-1,3-dien-2-yl-N-methyl-4-(3-methylbutan-2-ylideneamino)-8-methylideneundeca-1,9-dien-2-amine
PubChem CID166966004
Molecular FormulaC22H36N2
Molecular Weight328.54 g/mol
Exact Mass328.29
IUPAC Name(9Z)-5-buta-1,3-dien-2-yl-N-methyl-4-(3-methylbutan-2-ylideneamino)-8-methylideneundeca-1,9-dien-2-amine
SMILESC=CC(=C)C(CCC(=C)/C=C\C)C(CC(=C)NC)/N=C(\C)C(C)C
InChIInChI=1S/C22H36N2/c1-10-12-17(5)13-14-21(18(6)11-2)22(15-19(7)23-9)24-20(8)16(3)4/h10-12,16,21-23H,2,5-7,13-15H2,1,3-4,8-9H3/b12-10-,24-20+
InChIKeyHBQNOICFIIVEJQ-PMUISYBUSA-N
XLogP5.87
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 55.87
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-N-methyl-4-(3-methylbutan-2-ylideneamino)-8-methylideneundeca-1,9-dien-2-amine?
The IUPAC name of (9Z)-5-buta-1,3-dien-2-yl-N-methyl-4-(3-methylbutan-2-ylideneamino)-8-methylideneundeca-1,9-dien-2-amine (CID 166966004) is (9Z)-5-buta-1,3-dien-2-yl-N-methyl-4-(3-methylbutan-2-ylideneamino)-8-methylideneundeca-1,9-dien-2-amine.
What is the SMILES notation for (9Z)-5-buta-1,3-dien-2-yl-N-methyl-4-(3-methylbutan-2-ylideneamino)-8-methylideneundeca-1,9-dien-2-amine?
The canonical SMILES for (9Z)-5-buta-1,3-dien-2-yl-N-methyl-4-(3-methylbutan-2-ylideneamino)-8-methylideneundeca-1,9-dien-2-amine is C=CC(=C)C(CCC(=C)/C=C\C)C(CC(=C)NC)/N=C(\C)C(C)C.
What is the InChIKey of (9Z)-5-buta-1,3-dien-2-yl-N-methyl-4-(3-methylbutan-2-ylideneamino)-8-methylideneundeca-1,9-dien-2-amine?
The InChIKey is HBQNOICFIIVEJQ-PMUISYBUSA-N. The full InChI is InChI=1S/C22H36N2/c1-10-12-17(5)13-14-21(18(6)11-2)22(15-19(7)23-9)24-20(8)16(3)4/h10-12,16,21-23H,2,5-7,13-15H2,1,3-4,8-9H3/b12-10-,24-20+.
What are the key properties of (9Z)-5-buta-1,3-dien-2-yl-N-methyl-4-(3-methylbutan-2-ylideneamino)-8-methylideneundeca-1,9-dien-2-amine?
(9Z)-5-buta-1,3-dien-2-yl-N-methyl-4-(3-methylbutan-2-ylideneamino)-8-methylideneundeca-1,9-dien-2-amine has a molecular weight of 328.54 g/mol, XLogP of 5.87, 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-N-methyl-4-(3-methylbutan-2-ylideneamino)-8-methylideneundeca-1,9-dien-2-amine is sourced from PubChem (CID 166966004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).