(5Z,7Z)-6-[(Z)-but-1-enyl]-7-ethenyl-9-methylidene-10-[(3E,5E,7E)-3,4,8-trimethyldeca-1,3,5,7,9-pentaen-5-yl]-4H-1,3-diazecine

C28H34N2 — CID 170343115

IUPAC(5Z,7Z)-6-[(Z)-but-1-enyl]-7-ethenyl-9-methylidene-10-[(3E,5E,7E)-3,4,8-trimethyldeca-1,3,5,7,9-pentaen-5-yl]-4H-1,3-diazecine
SMILESC=C/C1=C/C(=C)C(C(=C/C=C(\C)C=C)/C(C)=C(\C)C=C)=N/C=N\CC=C1/C=C\CC
InChIInChI=1S/C28H34N2/c1-9-13-14-26-17-18-29-20-30-28(23(7)19-25(26)12-4)27(16-15-21(5)10-2)24(8)22(6)11-3/h10-17,19-20H,2-4,7,9,18H2,1,5-6,8H3/b14-13-,21-15+,24-22+,25-19-,26-17-,27-16+,29-20-,30-28+
InChIKeyKQTZXZXTKHUQSH-SLRUUSPCSA-N
MW398.59 g/mol
LogP7.61
Rot. Bonds8

About (5Z,7Z)-6-[(Z)-but-1-enyl]-7-ethenyl-9-methylidene-10-[(3E,5E,7E)-3,4,8-trimethyldeca-1,3,5,7,9-pentaen-5-yl]-4H-1,3-diazecine

(5Z,7Z)-6-[(Z)-but-1-enyl]-7-ethenyl-9-methylidene-10-[(3E,5E,7E)-3,4,8-trimethyldeca-1,3,5,7,9-pentaen-5-yl]-4H-1,3-diazecine (PubChem CID 170343115) has the molecular formula C28H34N2 and a molecular weight of 398.59 g/mol. Its IUPAC name is (5Z,7Z)-6-[(Z)-but-1-enyl]-7-ethenyl-9-methylidene-10-[(3E,5E,7E)-3,4,8-trimethyldeca-1,3,5,7,9-pentaen-5-yl]-4H-1,3-diazecine.

Molecular Properties

Compound Name(5Z,7Z)-6-[(Z)-but-1-enyl]-7-ethenyl-9-methylidene-10-[(3E,5E,7E)-3,4,8-trimethyldeca-1,3,5,7,9-pentaen-5-yl]-4H-1,3-diazecine
PubChem CID170343115
Molecular FormulaC28H34N2
Molecular Weight398.59 g/mol
Exact Mass398.27
IUPAC Name(5Z,7Z)-6-[(Z)-but-1-enyl]-7-ethenyl-9-methylidene-10-[(3E,5E,7E)-3,4,8-trimethyldeca-1,3,5,7,9-pentaen-5-yl]-4H-1,3-diazecine
SMILESC=C/C1=C/C(=C)C(C(=C/C=C(\C)C=C)/C(C)=C(\C)C=C)=N/C=N\CC=C1/C=C\CC
InChIInChI=1S/C28H34N2/c1-9-13-14-26-17-18-29-20-30-28(23(7)19-25(26)12-4)27(16-15-21(5)10-2)24(8)22(6)11-3/h10-17,19-20H,2-4,7,9,18H2,1,5-6,8H3/b14-13-,21-15+,24-22+,25-19-,26-17-,27-16+,29-20-,30-28+
InChIKeyKQTZXZXTKHUQSH-SLRUUSPCSA-N
XLogP7.61
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5Z,7Z)-6-[(Z)-but-1-enyl]-7-ethenyl-9-methylidene-10-[(3E,5E,7E)-3,4,8-trimethyldeca-1,3,5,7,9-pentaen-5-yl]-4H-1,3-diazecine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z,7Z)-6-[(Z)-but-1-enyl]-7-ethenyl-9-methylidene-10-[(3E,5E,7E)-3,4,8-trimethyldeca-1,3,5,7,9-pentaen-5-yl]-4H-1,3-diazecine?
The IUPAC name of (5Z,7Z)-6-[(Z)-but-1-enyl]-7-ethenyl-9-methylidene-10-[(3E,5E,7E)-3,4,8-trimethyldeca-1,3,5,7,9-pentaen-5-yl]-4H-1,3-diazecine (CID 170343115) is (5Z,7Z)-6-[(Z)-but-1-enyl]-7-ethenyl-9-methylidene-10-[(3E,5E,7E)-3,4,8-trimethyldeca-1,3,5,7,9-pentaen-5-yl]-4H-1,3-diazecine.
What is the SMILES notation for (5Z,7Z)-6-[(Z)-but-1-enyl]-7-ethenyl-9-methylidene-10-[(3E,5E,7E)-3,4,8-trimethyldeca-1,3,5,7,9-pentaen-5-yl]-4H-1,3-diazecine?
The canonical SMILES for (5Z,7Z)-6-[(Z)-but-1-enyl]-7-ethenyl-9-methylidene-10-[(3E,5E,7E)-3,4,8-trimethyldeca-1,3,5,7,9-pentaen-5-yl]-4H-1,3-diazecine is C=C/C1=C/C(=C)C(C(=C/C=C(\C)C=C)/C(C)=C(\C)C=C)=N/C=N\CC=C1/C=C\CC.
What is the InChIKey of (5Z,7Z)-6-[(Z)-but-1-enyl]-7-ethenyl-9-methylidene-10-[(3E,5E,7E)-3,4,8-trimethyldeca-1,3,5,7,9-pentaen-5-yl]-4H-1,3-diazecine?
The InChIKey is KQTZXZXTKHUQSH-SLRUUSPCSA-N. The full InChI is InChI=1S/C28H34N2/c1-9-13-14-26-17-18-29-20-30-28(23(7)19-25(26)12-4)27(16-15-21(5)10-2)24(8)22(6)11-3/h10-17,19-20H,2-4,7,9,18H2,1,5-6,8H3/b14-13-,21-15+,24-22+,25-19-,26-17-,27-16+,29-20-,30-28+.
What are the key properties of (5Z,7Z)-6-[(Z)-but-1-enyl]-7-ethenyl-9-methylidene-10-[(3E,5E,7E)-3,4,8-trimethyldeca-1,3,5,7,9-pentaen-5-yl]-4H-1,3-diazecine?
(5Z,7Z)-6-[(Z)-but-1-enyl]-7-ethenyl-9-methylidene-10-[(3E,5E,7E)-3,4,8-trimethyldeca-1,3,5,7,9-pentaen-5-yl]-4H-1,3-diazecine has a molecular weight of 398.59 g/mol, XLogP of 7.61, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,7Z)-6-[(Z)-but-1-enyl]-7-ethenyl-9-methylidene-10-[(3E,5E,7E)-3,4,8-trimethyldeca-1,3,5,7,9-pentaen-5-yl]-4H-1,3-diazecine is sourced from PubChem (CID 170343115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).