N,N-dicyclohexyl-4-[(E)-2-[4-[4-(dicyclohexylamino)cyclohexyl]cyclohexyl]ethenyl]cyclohexan-1-amine

C44H76N2 — CID 140503095

IUPACN,N-dicyclohexyl-4-[(E)-2-[4-[4-(dicyclohexylamino)cyclohexyl]cyclohexyl]ethenyl]cyclohexan-1-amine
SMILESC(=C/C1CCC(N(C2CCCCC2)C2CCCCC2)CC1)\C1CCC(C2CCC(N(C3CCCCC3)C3CCCCC3)CC2)CC1
InChIInChI=1S/C44H76N2/c1-5-13-39(14-6-1)45(40-15-7-2-8-16-40)43-31-25-36(26-32-43)22-21-35-23-27-37(28-24-35)38-29-33-44(34-30-38)46(41-17-9-3-10-18-41)42-19-11-4-12-20-42/h21-22,35-44H,1-20,23-34H2/b22-21+
InChIKeyMKYXBKUPSAXXCA-QURGRASLSA-N
MW633.11 g/mol
LogP12.40
Rot. Bonds9

About N,N-dicyclohexyl-4-[(E)-2-[4-[4-(dicyclohexylamino)cyclohexyl]cyclohexyl]ethenyl]cyclohexan-1-amine

N,N-dicyclohexyl-4-[(E)-2-[4-[4-(dicyclohexylamino)cyclohexyl]cyclohexyl]ethenyl]cyclohexan-1-amine (PubChem CID 140503095) has the molecular formula C44H76N2 and a molecular weight of 633.11 g/mol. Its IUPAC name is N,N-dicyclohexyl-4-[(E)-2-[4-[4-(dicyclohexylamino)cyclohexyl]cyclohexyl]ethenyl]cyclohexan-1-amine.

Molecular Properties

Compound NameN,N-dicyclohexyl-4-[(E)-2-[4-[4-(dicyclohexylamino)cyclohexyl]cyclohexyl]ethenyl]cyclohexan-1-amine
PubChem CID140503095
Molecular FormulaC44H76N2
Molecular Weight633.11 g/mol
Exact Mass632.60
IUPAC NameN,N-dicyclohexyl-4-[(E)-2-[4-[4-(dicyclohexylamino)cyclohexyl]cyclohexyl]ethenyl]cyclohexan-1-amine
SMILESC(=C/C1CCC(N(C2CCCCC2)C2CCCCC2)CC1)\C1CCC(C2CCC(N(C3CCCCC3)C3CCCCC3)CC2)CC1
InChIInChI=1S/C44H76N2/c1-5-13-39(14-6-1)45(40-15-7-2-8-16-40)43-31-25-36(26-32-43)22-21-35-23-27-37(28-24-35)38-29-33-44(34-30-38)46(41-17-9-3-10-18-41)42-19-11-4-12-20-42/h21-22,35-44H,1-20,23-34H2/b22-21+
InChIKeyMKYXBKUPSAXXCA-QURGRASLSA-N
XLogP12.40
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.11
LogP ≤ 512.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dicyclohexyl-4-[(E)-2-[4-[4-(dicyclohexylamino)cyclohexyl]cyclohexyl]ethenyl]cyclohexan-1-amine?
The IUPAC name of N,N-dicyclohexyl-4-[(E)-2-[4-[4-(dicyclohexylamino)cyclohexyl]cyclohexyl]ethenyl]cyclohexan-1-amine (CID 140503095) is N,N-dicyclohexyl-4-[(E)-2-[4-[4-(dicyclohexylamino)cyclohexyl]cyclohexyl]ethenyl]cyclohexan-1-amine.
What is the SMILES notation for N,N-dicyclohexyl-4-[(E)-2-[4-[4-(dicyclohexylamino)cyclohexyl]cyclohexyl]ethenyl]cyclohexan-1-amine?
The canonical SMILES for N,N-dicyclohexyl-4-[(E)-2-[4-[4-(dicyclohexylamino)cyclohexyl]cyclohexyl]ethenyl]cyclohexan-1-amine is C(=C/C1CCC(N(C2CCCCC2)C2CCCCC2)CC1)\C1CCC(C2CCC(N(C3CCCCC3)C3CCCCC3)CC2)CC1.
What is the InChIKey of N,N-dicyclohexyl-4-[(E)-2-[4-[4-(dicyclohexylamino)cyclohexyl]cyclohexyl]ethenyl]cyclohexan-1-amine?
The InChIKey is MKYXBKUPSAXXCA-QURGRASLSA-N. The full InChI is InChI=1S/C44H76N2/c1-5-13-39(14-6-1)45(40-15-7-2-8-16-40)43-31-25-36(26-32-43)22-21-35-23-27-37(28-24-35)38-29-33-44(34-30-38)46(41-17-9-3-10-18-41)42-19-11-4-12-20-42/h21-22,35-44H,1-20,23-34H2/b22-21+.
What are the key properties of N,N-dicyclohexyl-4-[(E)-2-[4-[4-(dicyclohexylamino)cyclohexyl]cyclohexyl]ethenyl]cyclohexan-1-amine?
N,N-dicyclohexyl-4-[(E)-2-[4-[4-(dicyclohexylamino)cyclohexyl]cyclohexyl]ethenyl]cyclohexan-1-amine has a molecular weight of 633.11 g/mol, XLogP of 12.40, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dicyclohexyl-4-[(E)-2-[4-[4-(dicyclohexylamino)cyclohexyl]cyclohexyl]ethenyl]cyclohexan-1-amine is sourced from PubChem (CID 140503095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).