N-[(Z)-2-[5-[(Z)-but-1-enyl]cyclohexa-1,3-dien-1-yl]-5-[4-[(2Z,6E)-6-ethyl-1-iminoundeca-2,6-dien-2-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]hex-2-enyl]cyclohexa-2,4-dien-1-amine

C45H64N2 — CID 88530218

IUPACN-[(Z)-2-[5-[(Z)-but-1-enyl]cyclohexa-1,3-dien-1-yl]-5-[4-[(2Z,6E)-6-ethyl-1-iminoundeca-2,6-dien-2-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]hex-2-enyl]cyclohexa-2,4-dien-1-amine
SMILES[H]/N=C/C(=C\CC/C(=C/CCCC)CC)C1=C2C=CCCC2C(C(C)C/C=C(\CNC2C=CC=CC2)C2=CC=CC(/C=C\CC)C2)CC1
InChIInChI=1S/C45H64N2/c1-5-8-11-19-36(7-3)20-16-23-39(33-46)43-31-30-42(44-26-14-15-27-45(43)44)35(4)28-29-40(34-47-41-24-12-10-13-25-41)38-22-17-21-37(32-38)18-9-6-2/h9-10,12-13,15,17-19,21-24,27,29,33,35,37,41-42,44,46-47H,5-8,11,14,16,20,25-26,28,30-32,34H2,1-4H3/b18-9-,36-19+,39-23+,40-29+,46-33+
InChIKeyJZVPFJDKDFQNDF-GLLGJBRJSA-N
MW633.02 g/mol
LogP12.44
Rot. Bonds18

About N-[(Z)-2-[5-[(Z)-but-1-enyl]cyclohexa-1,3-dien-1-yl]-5-[4-[(2Z,6E)-6-ethyl-1-iminoundeca-2,6-dien-2-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]hex-2-enyl]cyclohexa-2,4-dien-1-amine

N-[(Z)-2-[5-[(Z)-but-1-enyl]cyclohexa-1,3-dien-1-yl]-5-[4-[(2Z,6E)-6-ethyl-1-iminoundeca-2,6-dien-2-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]hex-2-enyl]cyclohexa-2,4-dien-1-amine (PubChem CID 88530218) has the molecular formula C45H64N2 and a molecular weight of 633.02 g/mol. Its IUPAC name is N-[(Z)-2-[5-[(Z)-but-1-enyl]cyclohexa-1,3-dien-1-yl]-5-[4-[(2Z,6E)-6-ethyl-1-iminoundeca-2,6-dien-2-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]hex-2-enyl]cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound NameN-[(Z)-2-[5-[(Z)-but-1-enyl]cyclohexa-1,3-dien-1-yl]-5-[4-[(2Z,6E)-6-ethyl-1-iminoundeca-2,6-dien-2-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]hex-2-enyl]cyclohexa-2,4-dien-1-amine
PubChem CID88530218
Molecular FormulaC45H64N2
Molecular Weight633.02 g/mol
Exact Mass632.51
IUPAC NameN-[(Z)-2-[5-[(Z)-but-1-enyl]cyclohexa-1,3-dien-1-yl]-5-[4-[(2Z,6E)-6-ethyl-1-iminoundeca-2,6-dien-2-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]hex-2-enyl]cyclohexa-2,4-dien-1-amine
SMILES[H]/N=C/C(=C\CC/C(=C/CCCC)CC)C1=C2C=CCCC2C(C(C)C/C=C(\CNC2C=CC=CC2)C2=CC=CC(/C=C\CC)C2)CC1
InChIInChI=1S/C45H64N2/c1-5-8-11-19-36(7-3)20-16-23-39(33-46)43-31-30-42(44-26-14-15-27-45(43)44)35(4)28-29-40(34-47-41-24-12-10-13-25-41)38-22-17-21-37(32-38)18-9-6-2/h9-10,12-13,15,17-19,21-24,27,29,33,35,37,41-42,44,46-47H,5-8,11,14,16,20,25-26,28,30-32,34H2,1-4H3/b18-9-,36-19+,39-23+,40-29+,46-33+
InChIKeyJZVPFJDKDFQNDF-GLLGJBRJSA-N
XLogP12.44
TPSA35.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.02
LogP ≤ 512.44
H-Bond Donors ≤ 52
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)-2-[5-[(Z)-but-1-enyl]cyclohexa-1,3-dien-1-yl]-5-[4-[(2Z,6E)-6-ethyl-1-iminoundeca-2,6-dien-2-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]hex-2-enyl]cyclohexa-2,4-dien-1-amine?
The IUPAC name of N-[(Z)-2-[5-[(Z)-but-1-enyl]cyclohexa-1,3-dien-1-yl]-5-[4-[(2Z,6E)-6-ethyl-1-iminoundeca-2,6-dien-2-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]hex-2-enyl]cyclohexa-2,4-dien-1-amine (CID 88530218) is N-[(Z)-2-[5-[(Z)-but-1-enyl]cyclohexa-1,3-dien-1-yl]-5-[4-[(2Z,6E)-6-ethyl-1-iminoundeca-2,6-dien-2-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]hex-2-enyl]cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for N-[(Z)-2-[5-[(Z)-but-1-enyl]cyclohexa-1,3-dien-1-yl]-5-[4-[(2Z,6E)-6-ethyl-1-iminoundeca-2,6-dien-2-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]hex-2-enyl]cyclohexa-2,4-dien-1-amine?
The canonical SMILES for N-[(Z)-2-[5-[(Z)-but-1-enyl]cyclohexa-1,3-dien-1-yl]-5-[4-[(2Z,6E)-6-ethyl-1-iminoundeca-2,6-dien-2-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]hex-2-enyl]cyclohexa-2,4-dien-1-amine is [H]/N=C/C(=C\CC/C(=C/CCCC)CC)C1=C2C=CCCC2C(C(C)C/C=C(\CNC2C=CC=CC2)C2=CC=CC(/C=C\CC)C2)CC1.
What is the InChIKey of N-[(Z)-2-[5-[(Z)-but-1-enyl]cyclohexa-1,3-dien-1-yl]-5-[4-[(2Z,6E)-6-ethyl-1-iminoundeca-2,6-dien-2-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]hex-2-enyl]cyclohexa-2,4-dien-1-amine?
The InChIKey is JZVPFJDKDFQNDF-GLLGJBRJSA-N. The full InChI is InChI=1S/C45H64N2/c1-5-8-11-19-36(7-3)20-16-23-39(33-46)43-31-30-42(44-26-14-15-27-45(43)44)35(4)28-29-40(34-47-41-24-12-10-13-25-41)38-22-17-21-37(32-38)18-9-6-2/h9-10,12-13,15,17-19,21-24,27,29,33,35,37,41-42,44,46-47H,5-8,11,14,16,20,25-26,28,30-32,34H2,1-4H3/b18-9-,36-19+,39-23+,40-29+,46-33+.
What are the key properties of N-[(Z)-2-[5-[(Z)-but-1-enyl]cyclohexa-1,3-dien-1-yl]-5-[4-[(2Z,6E)-6-ethyl-1-iminoundeca-2,6-dien-2-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]hex-2-enyl]cyclohexa-2,4-dien-1-amine?
N-[(Z)-2-[5-[(Z)-but-1-enyl]cyclohexa-1,3-dien-1-yl]-5-[4-[(2Z,6E)-6-ethyl-1-iminoundeca-2,6-dien-2-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]hex-2-enyl]cyclohexa-2,4-dien-1-amine has a molecular weight of 633.02 g/mol, XLogP of 12.44, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-[5-[(Z)-but-1-enyl]cyclohexa-1,3-dien-1-yl]-5-[4-[(2Z,6E)-6-ethyl-1-iminoundeca-2,6-dien-2-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]hex-2-enyl]cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 88530218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).