N-[(E)-5-(4-cyclohex-3-en-1-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl)-2-(1-iminobutan-2-yl)hex-4-enyl]-2-propylcyclohexa-1,3-dien-1-amine

C35H52N2 — CID 88530241

IUPACN-[(E)-5-(4-cyclohex-3-en-1-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl)-2-(1-iminobutan-2-yl)hex-4-enyl]-2-propylcyclohexa-1,3-dien-1-amine
SMILES[H]/N=C/C(CC)C(C/C=C(\C)C1CCC(C2CC=CCC2)=C2C=CCCC21)CNC1=C(CCC)C=CCC1
InChIInChI=1S/C35H52N2/c1-4-13-29-16-9-12-19-35(29)37-25-30(27(5-2)24-36)21-20-26(3)31-22-23-32(28-14-7-6-8-15-28)34-18-11-10-17-33(31)34/h6-7,9,11,16,18,20,24,27-28,30-31,33,36-37H,4-5,8,10,12-15,17,19,21-23,25H2,1-3H3/b26-20+,36-24+
InChIKeyUXWPFIAJVHPUKO-AQNVYEAFSA-N
MW500.82 g/mol
LogP9.64
Rot. Bonds12

About N-[(E)-5-(4-cyclohex-3-en-1-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl)-2-(1-iminobutan-2-yl)hex-4-enyl]-2-propylcyclohexa-1,3-dien-1-amine

N-[(E)-5-(4-cyclohex-3-en-1-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl)-2-(1-iminobutan-2-yl)hex-4-enyl]-2-propylcyclohexa-1,3-dien-1-amine (PubChem CID 88530241) has the molecular formula C35H52N2 and a molecular weight of 500.82 g/mol. Its IUPAC name is N-[(E)-5-(4-cyclohex-3-en-1-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl)-2-(1-iminobutan-2-yl)hex-4-enyl]-2-propylcyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound NameN-[(E)-5-(4-cyclohex-3-en-1-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl)-2-(1-iminobutan-2-yl)hex-4-enyl]-2-propylcyclohexa-1,3-dien-1-amine
PubChem CID88530241
Molecular FormulaC35H52N2
Molecular Weight500.82 g/mol
Exact Mass500.41
IUPAC NameN-[(E)-5-(4-cyclohex-3-en-1-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl)-2-(1-iminobutan-2-yl)hex-4-enyl]-2-propylcyclohexa-1,3-dien-1-amine
SMILES[H]/N=C/C(CC)C(C/C=C(\C)C1CCC(C2CC=CCC2)=C2C=CCCC21)CNC1=C(CCC)C=CCC1
InChIInChI=1S/C35H52N2/c1-4-13-29-16-9-12-19-35(29)37-25-30(27(5-2)24-36)21-20-26(3)31-22-23-32(28-14-7-6-8-15-28)34-18-11-10-17-33(31)34/h6-7,9,11,16,18,20,24,27-28,30-31,33,36-37H,4-5,8,10,12-15,17,19,21-23,25H2,1-3H3/b26-20+,36-24+
InChIKeyUXWPFIAJVHPUKO-AQNVYEAFSA-N
XLogP9.64
TPSA35.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.82
LogP ≤ 59.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-[(E)-5-(4-cyclohex-3-en-1-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl)-2-(1-iminobutan-2-yl)hex-4-enyl]-2-propylcyclohexa-1,3-dien-1-amine?
The IUPAC name of N-[(E)-5-(4-cyclohex-3-en-1-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl)-2-(1-iminobutan-2-yl)hex-4-enyl]-2-propylcyclohexa-1,3-dien-1-amine (CID 88530241) is N-[(E)-5-(4-cyclohex-3-en-1-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl)-2-(1-iminobutan-2-yl)hex-4-enyl]-2-propylcyclohexa-1,3-dien-1-amine.
What is the SMILES notation for N-[(E)-5-(4-cyclohex-3-en-1-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl)-2-(1-iminobutan-2-yl)hex-4-enyl]-2-propylcyclohexa-1,3-dien-1-amine?
The canonical SMILES for N-[(E)-5-(4-cyclohex-3-en-1-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl)-2-(1-iminobutan-2-yl)hex-4-enyl]-2-propylcyclohexa-1,3-dien-1-amine is [H]/N=C/C(CC)C(C/C=C(\C)C1CCC(C2CC=CCC2)=C2C=CCCC21)CNC1=C(CCC)C=CCC1.
What is the InChIKey of N-[(E)-5-(4-cyclohex-3-en-1-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl)-2-(1-iminobutan-2-yl)hex-4-enyl]-2-propylcyclohexa-1,3-dien-1-amine?
The InChIKey is UXWPFIAJVHPUKO-AQNVYEAFSA-N. The full InChI is InChI=1S/C35H52N2/c1-4-13-29-16-9-12-19-35(29)37-25-30(27(5-2)24-36)21-20-26(3)31-22-23-32(28-14-7-6-8-15-28)34-18-11-10-17-33(31)34/h6-7,9,11,16,18,20,24,27-28,30-31,33,36-37H,4-5,8,10,12-15,17,19,21-23,25H2,1-3H3/b26-20+,36-24+.
What are the key properties of N-[(E)-5-(4-cyclohex-3-en-1-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl)-2-(1-iminobutan-2-yl)hex-4-enyl]-2-propylcyclohexa-1,3-dien-1-amine?
N-[(E)-5-(4-cyclohex-3-en-1-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl)-2-(1-iminobutan-2-yl)hex-4-enyl]-2-propylcyclohexa-1,3-dien-1-amine has a molecular weight of 500.82 g/mol, XLogP of 9.64, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-5-(4-cyclohex-3-en-1-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl)-2-(1-iminobutan-2-yl)hex-4-enyl]-2-propylcyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 88530241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).