1-(4-cyclohepta-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-N-[[4-[1-[1-[(4-cyclopropyl-5-propylcyclohexa-2,4-dien-1-yl)methyl]piperidin-4-yl]ethyl]cyclohepta-1,3,5,6-tetraen-1-yl]methyl]ethanimine

C43H56N2 — CID 91161572

IUPAC1-(4-cyclohepta-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-N-[[4-[1-[1-[(4-cyclopropyl-5-propylcyclohexa-2,4-dien-1-yl)methyl]piperidin-4-yl]ethyl]cyclohepta-1,3,5,6-tetraen-1-yl]methyl]ethanimine
SMILESCCCC1=C(C2CC2)C=CC(CN2CCC(C(C)C3=CC=C(C/N=C(\C)C4=CCC(C5=CC=CCCC5)C=C4)C=C=C3)CC2)C1
InChIInChI=1S/C43H56N2/c1-4-10-42-29-35(16-24-43(42)41-22-23-41)31-45-27-25-37(26-28-45)32(2)36-14-9-11-34(15-17-36)30-44-33(3)38-18-20-40(21-19-38)39-12-7-5-6-8-13-39/h5,7,11-12,14-20,24,32,35,37,40-41H,4,6,8,10,13,21-23,25-31H2,1-3H3/b44-33+
InChIKeySMVQCWDMGHJWAA-HCAAEISRSA-N
MW600.94 g/mol
LogP10.62
Rot. Bonds11

About 1-(4-cyclohepta-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-N-[[4-[1-[1-[(4-cyclopropyl-5-propylcyclohexa-2,4-dien-1-yl)methyl]piperidin-4-yl]ethyl]cyclohepta-1,3,5,6-tetraen-1-yl]methyl]ethanimine

1-(4-cyclohepta-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-N-[[4-[1-[1-[(4-cyclopropyl-5-propylcyclohexa-2,4-dien-1-yl)methyl]piperidin-4-yl]ethyl]cyclohepta-1,3,5,6-tetraen-1-yl]methyl]ethanimine (PubChem CID 91161572) has the molecular formula C43H56N2 and a molecular weight of 600.94 g/mol. Its IUPAC name is 1-(4-cyclohepta-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-N-[[4-[1-[1-[(4-cyclopropyl-5-propylcyclohexa-2,4-dien-1-yl)methyl]piperidin-4-yl]ethyl]cyclohepta-1,3,5,6-tetraen-1-yl]methyl]ethanimine.

Molecular Properties

Compound Name1-(4-cyclohepta-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-N-[[4-[1-[1-[(4-cyclopropyl-5-propylcyclohexa-2,4-dien-1-yl)methyl]piperidin-4-yl]ethyl]cyclohepta-1,3,5,6-tetraen-1-yl]methyl]ethanimine
PubChem CID91161572
Molecular FormulaC43H56N2
Molecular Weight600.94 g/mol
Exact Mass600.44
IUPAC Name1-(4-cyclohepta-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-N-[[4-[1-[1-[(4-cyclopropyl-5-propylcyclohexa-2,4-dien-1-yl)methyl]piperidin-4-yl]ethyl]cyclohepta-1,3,5,6-tetraen-1-yl]methyl]ethanimine
SMILESCCCC1=C(C2CC2)C=CC(CN2CCC(C(C)C3=CC=C(C/N=C(\C)C4=CCC(C5=CC=CCCC5)C=C4)C=C=C3)CC2)C1
InChIInChI=1S/C43H56N2/c1-4-10-42-29-35(16-24-43(42)41-22-23-41)31-45-27-25-37(26-28-45)32(2)36-14-9-11-34(15-17-36)30-44-33(3)38-18-20-40(21-19-38)39-12-7-5-6-8-13-39/h5,7,11-12,14-20,24,32,35,37,40-41H,4,6,8,10,13,21-23,25-31H2,1-3H3/b44-33+
InChIKeySMVQCWDMGHJWAA-HCAAEISRSA-N
XLogP10.62
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.94
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-(4-cyclohepta-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-N-[[4-[1-[1-[(4-cyclopropyl-5-propylcyclohexa-2,4-dien-1-yl)methyl]piperidin-4-yl]ethyl]cyclohepta-1,3,5,6-tetraen-1-yl]methyl]ethanimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohepta-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-N-[[4-[1-[1-[(4-cyclopropyl-5-propylcyclohexa-2,4-dien-1-yl)methyl]piperidin-4-yl]ethyl]cyclohepta-1,3,5,6-tetraen-1-yl]methyl]ethanimine?
The IUPAC name of 1-(4-cyclohepta-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-N-[[4-[1-[1-[(4-cyclopropyl-5-propylcyclohexa-2,4-dien-1-yl)methyl]piperidin-4-yl]ethyl]cyclohepta-1,3,5,6-tetraen-1-yl]methyl]ethanimine (CID 91161572) is 1-(4-cyclohepta-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-N-[[4-[1-[1-[(4-cyclopropyl-5-propylcyclohexa-2,4-dien-1-yl)methyl]piperidin-4-yl]ethyl]cyclohepta-1,3,5,6-tetraen-1-yl]methyl]ethanimine.
What is the SMILES notation for 1-(4-cyclohepta-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-N-[[4-[1-[1-[(4-cyclopropyl-5-propylcyclohexa-2,4-dien-1-yl)methyl]piperidin-4-yl]ethyl]cyclohepta-1,3,5,6-tetraen-1-yl]methyl]ethanimine?
The canonical SMILES for 1-(4-cyclohepta-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-N-[[4-[1-[1-[(4-cyclopropyl-5-propylcyclohexa-2,4-dien-1-yl)methyl]piperidin-4-yl]ethyl]cyclohepta-1,3,5,6-tetraen-1-yl]methyl]ethanimine is CCCC1=C(C2CC2)C=CC(CN2CCC(C(C)C3=CC=C(C/N=C(\C)C4=CCC(C5=CC=CCCC5)C=C4)C=C=C3)CC2)C1.
What is the InChIKey of 1-(4-cyclohepta-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-N-[[4-[1-[1-[(4-cyclopropyl-5-propylcyclohexa-2,4-dien-1-yl)methyl]piperidin-4-yl]ethyl]cyclohepta-1,3,5,6-tetraen-1-yl]methyl]ethanimine?
The InChIKey is SMVQCWDMGHJWAA-HCAAEISRSA-N. The full InChI is InChI=1S/C43H56N2/c1-4-10-42-29-35(16-24-43(42)41-22-23-41)31-45-27-25-37(26-28-45)32(2)36-14-9-11-34(15-17-36)30-44-33(3)38-18-20-40(21-19-38)39-12-7-5-6-8-13-39/h5,7,11-12,14-20,24,32,35,37,40-41H,4,6,8,10,13,21-23,25-31H2,1-3H3/b44-33+.
What are the key properties of 1-(4-cyclohepta-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-N-[[4-[1-[1-[(4-cyclopropyl-5-propylcyclohexa-2,4-dien-1-yl)methyl]piperidin-4-yl]ethyl]cyclohepta-1,3,5,6-tetraen-1-yl]methyl]ethanimine?
1-(4-cyclohepta-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-N-[[4-[1-[1-[(4-cyclopropyl-5-propylcyclohexa-2,4-dien-1-yl)methyl]piperidin-4-yl]ethyl]cyclohepta-1,3,5,6-tetraen-1-yl]methyl]ethanimine has a molecular weight of 600.94 g/mol, XLogP of 10.62, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohepta-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-N-[[4-[1-[1-[(4-cyclopropyl-5-propylcyclohexa-2,4-dien-1-yl)methyl]piperidin-4-yl]ethyl]cyclohepta-1,3,5,6-tetraen-1-yl]methyl]ethanimine is sourced from PubChem (CID 91161572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).