(5Z)-2-N-[(5-but-1-en-2-yl-2-methylcyclohepta-1,4,6-trien-1-yl)methyl]-7-methyl-3-methylidene-6-N-(2-methylprop-1-enyl)-6-N-prop-1-en-2-ylocta-1,5,7-triene-2,6-diamine

C30H42N2 — CID 143346836

IUPAC(5Z)-2-N-[(5-but-1-en-2-yl-2-methylcyclohepta-1,4,6-trien-1-yl)methyl]-7-methyl-3-methylidene-6-N-(2-methylprop-1-enyl)-6-N-prop-1-en-2-ylocta-1,5,7-triene-2,6-diamine
SMILESC=C(C/C=C(/C(=C)C)N(C=C(C)C)C(=C)C)C(=C)NCC1=C(C)CC=C(C(=C)CC)C=C1
InChIInChI=1S/C30H42N2/c1-12-24(8)28-15-13-26(10)29(17-16-28)19-31-27(11)25(9)14-18-30(22(4)5)32(23(6)7)20-21(2)3/h15-18,20,31H,4,6,8-9,11-14,19H2,1-3,5,7,10H3/b30-18-
InChIKeyQAWLQENZWIKLJQ-YKQZZPSBSA-N
MW430.68 g/mol
LogP8.42
Rot. Bonds12

About (5Z)-2-N-[(5-but-1-en-2-yl-2-methylcyclohepta-1,4,6-trien-1-yl)methyl]-7-methyl-3-methylidene-6-N-(2-methylprop-1-enyl)-6-N-prop-1-en-2-ylocta-1,5,7-triene-2,6-diamine

(5Z)-2-N-[(5-but-1-en-2-yl-2-methylcyclohepta-1,4,6-trien-1-yl)methyl]-7-methyl-3-methylidene-6-N-(2-methylprop-1-enyl)-6-N-prop-1-en-2-ylocta-1,5,7-triene-2,6-diamine (PubChem CID 143346836) has the molecular formula C30H42N2 and a molecular weight of 430.68 g/mol. Its IUPAC name is (5Z)-2-N-[(5-but-1-en-2-yl-2-methylcyclohepta-1,4,6-trien-1-yl)methyl]-7-methyl-3-methylidene-6-N-(2-methylprop-1-enyl)-6-N-prop-1-en-2-ylocta-1,5,7-triene-2,6-diamine.

Molecular Properties

Compound Name(5Z)-2-N-[(5-but-1-en-2-yl-2-methylcyclohepta-1,4,6-trien-1-yl)methyl]-7-methyl-3-methylidene-6-N-(2-methylprop-1-enyl)-6-N-prop-1-en-2-ylocta-1,5,7-triene-2,6-diamine
PubChem CID143346836
Molecular FormulaC30H42N2
Molecular Weight430.68 g/mol
Exact Mass430.33
IUPAC Name(5Z)-2-N-[(5-but-1-en-2-yl-2-methylcyclohepta-1,4,6-trien-1-yl)methyl]-7-methyl-3-methylidene-6-N-(2-methylprop-1-enyl)-6-N-prop-1-en-2-ylocta-1,5,7-triene-2,6-diamine
SMILESC=C(C/C=C(/C(=C)C)N(C=C(C)C)C(=C)C)C(=C)NCC1=C(C)CC=C(C(=C)CC)C=C1
InChIInChI=1S/C30H42N2/c1-12-24(8)28-15-13-26(10)29(17-16-28)19-31-27(11)25(9)14-18-30(22(4)5)32(23(6)7)20-21(2)3/h15-18,20,31H,4,6,8-9,11-14,19H2,1-3,5,7,10H3/b30-18-
InChIKeyQAWLQENZWIKLJQ-YKQZZPSBSA-N
XLogP8.42
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.68
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5Z)-2-N-[(5-but-1-en-2-yl-2-methylcyclohepta-1,4,6-trien-1-yl)methyl]-7-methyl-3-methylidene-6-N-(2-methylprop-1-enyl)-6-N-prop-1-en-2-ylocta-1,5,7-triene-2,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-N-[(5-but-1-en-2-yl-2-methylcyclohepta-1,4,6-trien-1-yl)methyl]-7-methyl-3-methylidene-6-N-(2-methylprop-1-enyl)-6-N-prop-1-en-2-ylocta-1,5,7-triene-2,6-diamine?
The IUPAC name of (5Z)-2-N-[(5-but-1-en-2-yl-2-methylcyclohepta-1,4,6-trien-1-yl)methyl]-7-methyl-3-methylidene-6-N-(2-methylprop-1-enyl)-6-N-prop-1-en-2-ylocta-1,5,7-triene-2,6-diamine (CID 143346836) is (5Z)-2-N-[(5-but-1-en-2-yl-2-methylcyclohepta-1,4,6-trien-1-yl)methyl]-7-methyl-3-methylidene-6-N-(2-methylprop-1-enyl)-6-N-prop-1-en-2-ylocta-1,5,7-triene-2,6-diamine.
What is the SMILES notation for (5Z)-2-N-[(5-but-1-en-2-yl-2-methylcyclohepta-1,4,6-trien-1-yl)methyl]-7-methyl-3-methylidene-6-N-(2-methylprop-1-enyl)-6-N-prop-1-en-2-ylocta-1,5,7-triene-2,6-diamine?
The canonical SMILES for (5Z)-2-N-[(5-but-1-en-2-yl-2-methylcyclohepta-1,4,6-trien-1-yl)methyl]-7-methyl-3-methylidene-6-N-(2-methylprop-1-enyl)-6-N-prop-1-en-2-ylocta-1,5,7-triene-2,6-diamine is C=C(C/C=C(/C(=C)C)N(C=C(C)C)C(=C)C)C(=C)NCC1=C(C)CC=C(C(=C)CC)C=C1.
What is the InChIKey of (5Z)-2-N-[(5-but-1-en-2-yl-2-methylcyclohepta-1,4,6-trien-1-yl)methyl]-7-methyl-3-methylidene-6-N-(2-methylprop-1-enyl)-6-N-prop-1-en-2-ylocta-1,5,7-triene-2,6-diamine?
The InChIKey is QAWLQENZWIKLJQ-YKQZZPSBSA-N. The full InChI is InChI=1S/C30H42N2/c1-12-24(8)28-15-13-26(10)29(17-16-28)19-31-27(11)25(9)14-18-30(22(4)5)32(23(6)7)20-21(2)3/h15-18,20,31H,4,6,8-9,11-14,19H2,1-3,5,7,10H3/b30-18-.
What are the key properties of (5Z)-2-N-[(5-but-1-en-2-yl-2-methylcyclohepta-1,4,6-trien-1-yl)methyl]-7-methyl-3-methylidene-6-N-(2-methylprop-1-enyl)-6-N-prop-1-en-2-ylocta-1,5,7-triene-2,6-diamine?
(5Z)-2-N-[(5-but-1-en-2-yl-2-methylcyclohepta-1,4,6-trien-1-yl)methyl]-7-methyl-3-methylidene-6-N-(2-methylprop-1-enyl)-6-N-prop-1-en-2-ylocta-1,5,7-triene-2,6-diamine has a molecular weight of 430.68 g/mol, XLogP of 8.42, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-N-[(5-but-1-en-2-yl-2-methylcyclohepta-1,4,6-trien-1-yl)methyl]-7-methyl-3-methylidene-6-N-(2-methylprop-1-enyl)-6-N-prop-1-en-2-ylocta-1,5,7-triene-2,6-diamine is sourced from PubChem (CID 143346836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).