3-[(3E,5E,7Z)-3,5-dimethylnona-1,3,5,7-tetraen-2-yl]-7,8-bis(ethenyl)-2-methyl-4-(5-methylcyclohepta-1,4,6-trien-1-yl)-5,6-dihydro-4H-quinazoline

C32H38N2 — CID 170014891

IUPAC3-[(3E,5E,7Z)-3,5-dimethylnona-1,3,5,7-tetraen-2-yl]-7,8-bis(ethenyl)-2-methyl-4-(5-methylcyclohepta-1,4,6-trien-1-yl)-5,6-dihydro-4H-quinazoline
SMILESC=CC1=C(C=C)C2=C(CC1)C(C1=CCC=C(C)C=C1)N(C(=C)/C(C)=C/C(C)=C/C=C\C)C(C)=N2
InChIInChI=1S/C32H38N2/c1-9-12-14-23(5)21-24(6)25(7)34-26(8)33-31-29(11-3)27(10-2)19-20-30(31)32(34)28-16-13-15-22(4)17-18-28/h9-12,14-18,21,32H,2-3,7,13,19-20H2,1,4-6,8H3/b12-9-,23-14+,24-21+
InChIKeyVXKZVEDMNHDFCY-IKAQBVMASA-N
MW450.67 g/mol
LogP8.62
Rot. Bonds7

About 3-[(3E,5E,7Z)-3,5-dimethylnona-1,3,5,7-tetraen-2-yl]-7,8-bis(ethenyl)-2-methyl-4-(5-methylcyclohepta-1,4,6-trien-1-yl)-5,6-dihydro-4H-quinazoline

3-[(3E,5E,7Z)-3,5-dimethylnona-1,3,5,7-tetraen-2-yl]-7,8-bis(ethenyl)-2-methyl-4-(5-methylcyclohepta-1,4,6-trien-1-yl)-5,6-dihydro-4H-quinazoline (PubChem CID 170014891) has the molecular formula C32H38N2 and a molecular weight of 450.67 g/mol. Its IUPAC name is 3-[(3E,5E,7Z)-3,5-dimethylnona-1,3,5,7-tetraen-2-yl]-7,8-bis(ethenyl)-2-methyl-4-(5-methylcyclohepta-1,4,6-trien-1-yl)-5,6-dihydro-4H-quinazoline.

Molecular Properties

Compound Name3-[(3E,5E,7Z)-3,5-dimethylnona-1,3,5,7-tetraen-2-yl]-7,8-bis(ethenyl)-2-methyl-4-(5-methylcyclohepta-1,4,6-trien-1-yl)-5,6-dihydro-4H-quinazoline
PubChem CID170014891
Molecular FormulaC32H38N2
Molecular Weight450.67 g/mol
Exact Mass450.30
IUPAC Name3-[(3E,5E,7Z)-3,5-dimethylnona-1,3,5,7-tetraen-2-yl]-7,8-bis(ethenyl)-2-methyl-4-(5-methylcyclohepta-1,4,6-trien-1-yl)-5,6-dihydro-4H-quinazoline
SMILESC=CC1=C(C=C)C2=C(CC1)C(C1=CCC=C(C)C=C1)N(C(=C)/C(C)=C/C(C)=C/C=C\C)C(C)=N2
InChIInChI=1S/C32H38N2/c1-9-12-14-23(5)21-24(6)25(7)34-26(8)33-31-29(11-3)27(10-2)19-20-30(31)32(34)28-16-13-15-22(4)17-18-28/h9-12,14-18,21,32H,2-3,7,13,19-20H2,1,4-6,8H3/b12-9-,23-14+,24-21+
InChIKeyVXKZVEDMNHDFCY-IKAQBVMASA-N
XLogP8.62
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.67
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(3E,5E,7Z)-3,5-dimethylnona-1,3,5,7-tetraen-2-yl]-7,8-bis(ethenyl)-2-methyl-4-(5-methylcyclohepta-1,4,6-trien-1-yl)-5,6-dihydro-4H-quinazoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3E,5E,7Z)-3,5-dimethylnona-1,3,5,7-tetraen-2-yl]-7,8-bis(ethenyl)-2-methyl-4-(5-methylcyclohepta-1,4,6-trien-1-yl)-5,6-dihydro-4H-quinazoline?
The IUPAC name of 3-[(3E,5E,7Z)-3,5-dimethylnona-1,3,5,7-tetraen-2-yl]-7,8-bis(ethenyl)-2-methyl-4-(5-methylcyclohepta-1,4,6-trien-1-yl)-5,6-dihydro-4H-quinazoline (CID 170014891) is 3-[(3E,5E,7Z)-3,5-dimethylnona-1,3,5,7-tetraen-2-yl]-7,8-bis(ethenyl)-2-methyl-4-(5-methylcyclohepta-1,4,6-trien-1-yl)-5,6-dihydro-4H-quinazoline.
What is the SMILES notation for 3-[(3E,5E,7Z)-3,5-dimethylnona-1,3,5,7-tetraen-2-yl]-7,8-bis(ethenyl)-2-methyl-4-(5-methylcyclohepta-1,4,6-trien-1-yl)-5,6-dihydro-4H-quinazoline?
The canonical SMILES for 3-[(3E,5E,7Z)-3,5-dimethylnona-1,3,5,7-tetraen-2-yl]-7,8-bis(ethenyl)-2-methyl-4-(5-methylcyclohepta-1,4,6-trien-1-yl)-5,6-dihydro-4H-quinazoline is C=CC1=C(C=C)C2=C(CC1)C(C1=CCC=C(C)C=C1)N(C(=C)/C(C)=C/C(C)=C/C=C\C)C(C)=N2.
What is the InChIKey of 3-[(3E,5E,7Z)-3,5-dimethylnona-1,3,5,7-tetraen-2-yl]-7,8-bis(ethenyl)-2-methyl-4-(5-methylcyclohepta-1,4,6-trien-1-yl)-5,6-dihydro-4H-quinazoline?
The InChIKey is VXKZVEDMNHDFCY-IKAQBVMASA-N. The full InChI is InChI=1S/C32H38N2/c1-9-12-14-23(5)21-24(6)25(7)34-26(8)33-31-29(11-3)27(10-2)19-20-30(31)32(34)28-16-13-15-22(4)17-18-28/h9-12,14-18,21,32H,2-3,7,13,19-20H2,1,4-6,8H3/b12-9-,23-14+,24-21+.
What are the key properties of 3-[(3E,5E,7Z)-3,5-dimethylnona-1,3,5,7-tetraen-2-yl]-7,8-bis(ethenyl)-2-methyl-4-(5-methylcyclohepta-1,4,6-trien-1-yl)-5,6-dihydro-4H-quinazoline?
3-[(3E,5E,7Z)-3,5-dimethylnona-1,3,5,7-tetraen-2-yl]-7,8-bis(ethenyl)-2-methyl-4-(5-methylcyclohepta-1,4,6-trien-1-yl)-5,6-dihydro-4H-quinazoline has a molecular weight of 450.67 g/mol, XLogP of 8.62, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,5E,7Z)-3,5-dimethylnona-1,3,5,7-tetraen-2-yl]-7,8-bis(ethenyl)-2-methyl-4-(5-methylcyclohepta-1,4,6-trien-1-yl)-5,6-dihydro-4H-quinazoline is sourced from PubChem (CID 170014891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).