(3Z,5E)-5-[(3E)-hexa-1,3-dien-3-yl]-9-hex-1-en-3-yl-1-[(1E)-3-methylidenehepta-1,6-dienyl]-2,7,7a,8,9,11a-hexahydro-1-benzazonine

C32H45N — CID 121400037

IUPAC(3Z,5E)-5-[(3E)-hexa-1,3-dien-3-yl]-9-hex-1-en-3-yl-1-[(1E)-3-methylidenehepta-1,6-dienyl]-2,7,7a,8,9,11a-hexahydro-1-benzazonine
SMILESC=CCCC(=C)/C=C/N1C/C=C\C(/C(C=C)=C/CC)=CCC2CC(C(C=C)CCC)C=CC21
InChIInChI=1S/C32H45N/c1-7-12-16-26(6)22-24-33-23-13-17-29(27(10-4)14-8-2)18-19-31-25-30(20-21-32(31)33)28(11-5)15-9-3/h7,10-11,13-14,17-18,20-22,24,28,30-32H,1,4-6,8-9,12,15-16,19,23,25H2,2-3H3/b17-13-,24-22+,27-14+,29-18+
InChIKeyBIIQXVMTIFIARU-AQIPWPTRSA-N
MW443.72 g/mol
LogP8.90
Rot. Bonds12

About (3Z,5E)-5-[(3E)-hexa-1,3-dien-3-yl]-9-hex-1-en-3-yl-1-[(1E)-3-methylidenehepta-1,6-dienyl]-2,7,7a,8,9,11a-hexahydro-1-benzazonine

(3Z,5E)-5-[(3E)-hexa-1,3-dien-3-yl]-9-hex-1-en-3-yl-1-[(1E)-3-methylidenehepta-1,6-dienyl]-2,7,7a,8,9,11a-hexahydro-1-benzazonine (PubChem CID 121400037) has the molecular formula C32H45N and a molecular weight of 443.72 g/mol. Its IUPAC name is (3Z,5E)-5-[(3E)-hexa-1,3-dien-3-yl]-9-hex-1-en-3-yl-1-[(1E)-3-methylidenehepta-1,6-dienyl]-2,7,7a,8,9,11a-hexahydro-1-benzazonine.

Molecular Properties

Compound Name(3Z,5E)-5-[(3E)-hexa-1,3-dien-3-yl]-9-hex-1-en-3-yl-1-[(1E)-3-methylidenehepta-1,6-dienyl]-2,7,7a,8,9,11a-hexahydro-1-benzazonine
PubChem CID121400037
Molecular FormulaC32H45N
Molecular Weight443.72 g/mol
Exact Mass443.36
IUPAC Name(3Z,5E)-5-[(3E)-hexa-1,3-dien-3-yl]-9-hex-1-en-3-yl-1-[(1E)-3-methylidenehepta-1,6-dienyl]-2,7,7a,8,9,11a-hexahydro-1-benzazonine
SMILESC=CCCC(=C)/C=C/N1C/C=C\C(/C(C=C)=C/CC)=CCC2CC(C(C=C)CCC)C=CC21
InChIInChI=1S/C32H45N/c1-7-12-16-26(6)22-24-33-23-13-17-29(27(10-4)14-8-2)18-19-31-25-30(20-21-32(31)33)28(11-5)15-9-3/h7,10-11,13-14,17-18,20-22,24,28,30-32H,1,4-6,8-9,12,15-16,19,23,25H2,2-3H3/b17-13-,24-22+,27-14+,29-18+
InChIKeyBIIQXVMTIFIARU-AQIPWPTRSA-N
XLogP8.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.72
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-5-[(3E)-hexa-1,3-dien-3-yl]-9-hex-1-en-3-yl-1-[(1E)-3-methylidenehepta-1,6-dienyl]-2,7,7a,8,9,11a-hexahydro-1-benzazonine?
The IUPAC name of (3Z,5E)-5-[(3E)-hexa-1,3-dien-3-yl]-9-hex-1-en-3-yl-1-[(1E)-3-methylidenehepta-1,6-dienyl]-2,7,7a,8,9,11a-hexahydro-1-benzazonine (CID 121400037) is (3Z,5E)-5-[(3E)-hexa-1,3-dien-3-yl]-9-hex-1-en-3-yl-1-[(1E)-3-methylidenehepta-1,6-dienyl]-2,7,7a,8,9,11a-hexahydro-1-benzazonine.
What is the SMILES notation for (3Z,5E)-5-[(3E)-hexa-1,3-dien-3-yl]-9-hex-1-en-3-yl-1-[(1E)-3-methylidenehepta-1,6-dienyl]-2,7,7a,8,9,11a-hexahydro-1-benzazonine?
The canonical SMILES for (3Z,5E)-5-[(3E)-hexa-1,3-dien-3-yl]-9-hex-1-en-3-yl-1-[(1E)-3-methylidenehepta-1,6-dienyl]-2,7,7a,8,9,11a-hexahydro-1-benzazonine is C=CCCC(=C)/C=C/N1C/C=C\C(/C(C=C)=C/CC)=CCC2CC(C(C=C)CCC)C=CC21.
What is the InChIKey of (3Z,5E)-5-[(3E)-hexa-1,3-dien-3-yl]-9-hex-1-en-3-yl-1-[(1E)-3-methylidenehepta-1,6-dienyl]-2,7,7a,8,9,11a-hexahydro-1-benzazonine?
The InChIKey is BIIQXVMTIFIARU-AQIPWPTRSA-N. The full InChI is InChI=1S/C32H45N/c1-7-12-16-26(6)22-24-33-23-13-17-29(27(10-4)14-8-2)18-19-31-25-30(20-21-32(31)33)28(11-5)15-9-3/h7,10-11,13-14,17-18,20-22,24,28,30-32H,1,4-6,8-9,12,15-16,19,23,25H2,2-3H3/b17-13-,24-22+,27-14+,29-18+.
What are the key properties of (3Z,5E)-5-[(3E)-hexa-1,3-dien-3-yl]-9-hex-1-en-3-yl-1-[(1E)-3-methylidenehepta-1,6-dienyl]-2,7,7a,8,9,11a-hexahydro-1-benzazonine?
(3Z,5E)-5-[(3E)-hexa-1,3-dien-3-yl]-9-hex-1-en-3-yl-1-[(1E)-3-methylidenehepta-1,6-dienyl]-2,7,7a,8,9,11a-hexahydro-1-benzazonine has a molecular weight of 443.72 g/mol, XLogP of 8.90, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5-[(3E)-hexa-1,3-dien-3-yl]-9-hex-1-en-3-yl-1-[(1E)-3-methylidenehepta-1,6-dienyl]-2,7,7a,8,9,11a-hexahydro-1-benzazonine is sourced from PubChem (CID 121400037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).