(4E,6E,8E)-9-N-cyclohexa-2,4-dien-1-yl-5-ethenyl-2-N-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohexa-1,3-dien-1-yl]-6-methylundeca-4,6,8,10-tetraene-2,9-diamine

C33H42N2 — CID 89029087

IUPAC(4E,6E,8E)-9-N-cyclohexa-2,4-dien-1-yl-5-ethenyl-2-N-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohexa-1,3-dien-1-yl]-6-methylundeca-4,6,8,10-tetraene-2,9-diamine
SMILESC=C/C=C\C=C(/C)C1=CC=C(NC(C)C/C=C(C=C)/C(C)=C/C=C(\C=C)NC2C=CC=CC2)CC1
InChIInChI=1S/C33H42N2/c1-7-10-12-15-26(4)30-21-24-33(25-22-30)34-28(6)19-20-29(8-2)27(5)18-23-31(9-3)35-32-16-13-11-14-17-32/h7-16,18,20-21,23-24,28,32,34-35H,1-3,17,19,22,25H2,4-6H3/b12-10-,26-15+,27-18+,29-20+,31-23+
InChIKeyQLXBUVXZQHWTBG-KUKHBKSBSA-N
MW466.71 g/mol
LogP8.25
Rot. Bonds13

About (4E,6E,8E)-9-N-cyclohexa-2,4-dien-1-yl-5-ethenyl-2-N-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohexa-1,3-dien-1-yl]-6-methylundeca-4,6,8,10-tetraene-2,9-diamine

(4E,6E,8E)-9-N-cyclohexa-2,4-dien-1-yl-5-ethenyl-2-N-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohexa-1,3-dien-1-yl]-6-methylundeca-4,6,8,10-tetraene-2,9-diamine (PubChem CID 89029087) has the molecular formula C33H42N2 and a molecular weight of 466.71 g/mol. Its IUPAC name is (4E,6E,8E)-9-N-cyclohexa-2,4-dien-1-yl-5-ethenyl-2-N-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohexa-1,3-dien-1-yl]-6-methylundeca-4,6,8,10-tetraene-2,9-diamine.

Molecular Properties

Compound Name(4E,6E,8E)-9-N-cyclohexa-2,4-dien-1-yl-5-ethenyl-2-N-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohexa-1,3-dien-1-yl]-6-methylundeca-4,6,8,10-tetraene-2,9-diamine
PubChem CID89029087
Molecular FormulaC33H42N2
Molecular Weight466.71 g/mol
Exact Mass466.33
IUPAC Name(4E,6E,8E)-9-N-cyclohexa-2,4-dien-1-yl-5-ethenyl-2-N-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohexa-1,3-dien-1-yl]-6-methylundeca-4,6,8,10-tetraene-2,9-diamine
SMILESC=C/C=C\C=C(/C)C1=CC=C(NC(C)C/C=C(C=C)/C(C)=C/C=C(\C=C)NC2C=CC=CC2)CC1
InChIInChI=1S/C33H42N2/c1-7-10-12-15-26(4)30-21-24-33(25-22-30)34-28(6)19-20-29(8-2)27(5)18-23-31(9-3)35-32-16-13-11-14-17-32/h7-16,18,20-21,23-24,28,32,34-35H,1-3,17,19,22,25H2,4-6H3/b12-10-,26-15+,27-18+,29-20+,31-23+
InChIKeyQLXBUVXZQHWTBG-KUKHBKSBSA-N
XLogP8.25
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.71
LogP ≤ 58.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4E,6E,8E)-9-N-cyclohexa-2,4-dien-1-yl-5-ethenyl-2-N-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohexa-1,3-dien-1-yl]-6-methylundeca-4,6,8,10-tetraene-2,9-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E,6E,8E)-9-N-cyclohexa-2,4-dien-1-yl-5-ethenyl-2-N-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohexa-1,3-dien-1-yl]-6-methylundeca-4,6,8,10-tetraene-2,9-diamine?
The IUPAC name of (4E,6E,8E)-9-N-cyclohexa-2,4-dien-1-yl-5-ethenyl-2-N-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohexa-1,3-dien-1-yl]-6-methylundeca-4,6,8,10-tetraene-2,9-diamine (CID 89029087) is (4E,6E,8E)-9-N-cyclohexa-2,4-dien-1-yl-5-ethenyl-2-N-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohexa-1,3-dien-1-yl]-6-methylundeca-4,6,8,10-tetraene-2,9-diamine.
What is the SMILES notation for (4E,6E,8E)-9-N-cyclohexa-2,4-dien-1-yl-5-ethenyl-2-N-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohexa-1,3-dien-1-yl]-6-methylundeca-4,6,8,10-tetraene-2,9-diamine?
The canonical SMILES for (4E,6E,8E)-9-N-cyclohexa-2,4-dien-1-yl-5-ethenyl-2-N-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohexa-1,3-dien-1-yl]-6-methylundeca-4,6,8,10-tetraene-2,9-diamine is C=C/C=C\C=C(/C)C1=CC=C(NC(C)C/C=C(C=C)/C(C)=C/C=C(\C=C)NC2C=CC=CC2)CC1.
What is the InChIKey of (4E,6E,8E)-9-N-cyclohexa-2,4-dien-1-yl-5-ethenyl-2-N-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohexa-1,3-dien-1-yl]-6-methylundeca-4,6,8,10-tetraene-2,9-diamine?
The InChIKey is QLXBUVXZQHWTBG-KUKHBKSBSA-N. The full InChI is InChI=1S/C33H42N2/c1-7-10-12-15-26(4)30-21-24-33(25-22-30)34-28(6)19-20-29(8-2)27(5)18-23-31(9-3)35-32-16-13-11-14-17-32/h7-16,18,20-21,23-24,28,32,34-35H,1-3,17,19,22,25H2,4-6H3/b12-10-,26-15+,27-18+,29-20+,31-23+.
What are the key properties of (4E,6E,8E)-9-N-cyclohexa-2,4-dien-1-yl-5-ethenyl-2-N-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohexa-1,3-dien-1-yl]-6-methylundeca-4,6,8,10-tetraene-2,9-diamine?
(4E,6E,8E)-9-N-cyclohexa-2,4-dien-1-yl-5-ethenyl-2-N-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohexa-1,3-dien-1-yl]-6-methylundeca-4,6,8,10-tetraene-2,9-diamine has a molecular weight of 466.71 g/mol, XLogP of 8.25, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E,8E)-9-N-cyclohexa-2,4-dien-1-yl-5-ethenyl-2-N-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohexa-1,3-dien-1-yl]-6-methylundeca-4,6,8,10-tetraene-2,9-diamine is sourced from PubChem (CID 89029087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).