N-[(Z)-[(3R,4bR)-9-hept-6-enyl-2,3,4b,5,6,8a-hexahydrocarbazol-3-yl]-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]ethanimine

C29H36N2 — CID 90269809

IUPACN-[(Z)-[(3R,4bR)-9-hept-6-enyl-2,3,4b,5,6,8a-hexahydrocarbazol-3-yl]-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]ethanimine
SMILESC=CCCCCCN1C2=CC[C@@H](C(/N=C/C)=c3\ccccc3=C)C=C2[C@H]2CCC=CC21
InChIInChI=1S/C29H36N2/c1-4-6-7-8-13-20-31-27-17-12-11-16-25(27)26-21-23(18-19-28(26)31)29(30-5-2)24-15-10-9-14-22(24)3/h4-5,9-10,12,14-15,17,19,21,23,25,27H,1,3,6-8,11,13,16,18,20H2,2H3/b29-24-,30-5+/t23-,25-,27?/m1/s1
InChIKeyIVCBHCJAVPIZFL-ZFLZCNHJSA-N
MW412.62 g/mol
LogP5.52
Rot. Bonds8

About N-[(Z)-[(3R,4bR)-9-hept-6-enyl-2,3,4b,5,6,8a-hexahydrocarbazol-3-yl]-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]ethanimine

N-[(Z)-[(3R,4bR)-9-hept-6-enyl-2,3,4b,5,6,8a-hexahydrocarbazol-3-yl]-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]ethanimine (PubChem CID 90269809) has the molecular formula C29H36N2 and a molecular weight of 412.62 g/mol. Its IUPAC name is N-[(Z)-[(3R,4bR)-9-hept-6-enyl-2,3,4b,5,6,8a-hexahydrocarbazol-3-yl]-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]ethanimine.

Molecular Properties

Compound NameN-[(Z)-[(3R,4bR)-9-hept-6-enyl-2,3,4b,5,6,8a-hexahydrocarbazol-3-yl]-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]ethanimine
PubChem CID90269809
Molecular FormulaC29H36N2
Molecular Weight412.62 g/mol
Exact Mass412.29
IUPAC NameN-[(Z)-[(3R,4bR)-9-hept-6-enyl-2,3,4b,5,6,8a-hexahydrocarbazol-3-yl]-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]ethanimine
SMILESC=CCCCCCN1C2=CC[C@@H](C(/N=C/C)=c3\ccccc3=C)C=C2[C@H]2CCC=CC21
InChIInChI=1S/C29H36N2/c1-4-6-7-8-13-20-31-27-17-12-11-16-25(27)26-21-23(18-19-28(26)31)29(30-5-2)24-15-10-9-14-22(24)3/h4-5,9-10,12,14-15,17,19,21,23,25,27H,1,3,6-8,11,13,16,18,20H2,2H3/b29-24-,30-5+/t23-,25-,27?/m1/s1
InChIKeyIVCBHCJAVPIZFL-ZFLZCNHJSA-N
XLogP5.52
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.62
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(3R,4bR)-9-hept-6-enyl-2,3,4b,5,6,8a-hexahydrocarbazol-3-yl]-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]ethanimine?
The IUPAC name of N-[(Z)-[(3R,4bR)-9-hept-6-enyl-2,3,4b,5,6,8a-hexahydrocarbazol-3-yl]-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]ethanimine (CID 90269809) is N-[(Z)-[(3R,4bR)-9-hept-6-enyl-2,3,4b,5,6,8a-hexahydrocarbazol-3-yl]-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]ethanimine.
What is the SMILES notation for N-[(Z)-[(3R,4bR)-9-hept-6-enyl-2,3,4b,5,6,8a-hexahydrocarbazol-3-yl]-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]ethanimine?
The canonical SMILES for N-[(Z)-[(3R,4bR)-9-hept-6-enyl-2,3,4b,5,6,8a-hexahydrocarbazol-3-yl]-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]ethanimine is C=CCCCCCN1C2=CC[C@@H](C(/N=C/C)=c3\ccccc3=C)C=C2[C@H]2CCC=CC21.
What is the InChIKey of N-[(Z)-[(3R,4bR)-9-hept-6-enyl-2,3,4b,5,6,8a-hexahydrocarbazol-3-yl]-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]ethanimine?
The InChIKey is IVCBHCJAVPIZFL-ZFLZCNHJSA-N. The full InChI is InChI=1S/C29H36N2/c1-4-6-7-8-13-20-31-27-17-12-11-16-25(27)26-21-23(18-19-28(26)31)29(30-5-2)24-15-10-9-14-22(24)3/h4-5,9-10,12,14-15,17,19,21,23,25,27H,1,3,6-8,11,13,16,18,20H2,2H3/b29-24-,30-5+/t23-,25-,27?/m1/s1.
What are the key properties of N-[(Z)-[(3R,4bR)-9-hept-6-enyl-2,3,4b,5,6,8a-hexahydrocarbazol-3-yl]-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]ethanimine?
N-[(Z)-[(3R,4bR)-9-hept-6-enyl-2,3,4b,5,6,8a-hexahydrocarbazol-3-yl]-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]ethanimine has a molecular weight of 412.62 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(3R,4bR)-9-hept-6-enyl-2,3,4b,5,6,8a-hexahydrocarbazol-3-yl]-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]ethanimine is sourced from PubChem (CID 90269809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).