(N,N'-dicyclohexylcarbamimidoyl) (E)-octadec-9-enoate

C31H56N2O2 — CID 10929055

IUPAC(N,N'-dicyclohexylcarbamimidoyl) (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)O/C(=N/C1CCCCC1)NC1CCCCC1
InChIInChI=1S/C31H56N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27-30(34)35-31(32-28-23-18-16-19-24-28)33-29-25-20-17-21-26-29/h9-10,28-29H,2-8,11-27H2,1H3,(H,32,33)/b10-9+
InChIKeyYJBXBQZEQZMXJV-MDZDMXLPSA-N
MW488.80 g/mol
LogP9.18
Rot. Bonds17

About (N,N'-dicyclohexylcarbamimidoyl) (E)-octadec-9-enoate

(N,N'-dicyclohexylcarbamimidoyl) (E)-octadec-9-enoate (PubChem CID 10929055) has the molecular formula C31H56N2O2 and a molecular weight of 488.80 g/mol. Its IUPAC name is (N,N'-dicyclohexylcarbamimidoyl) (E)-octadec-9-enoate.

Molecular Properties

Compound Name(N,N'-dicyclohexylcarbamimidoyl) (E)-octadec-9-enoate
PubChem CID10929055
Molecular FormulaC31H56N2O2
Molecular Weight488.80 g/mol
Exact Mass488.43
IUPAC Name(N,N'-dicyclohexylcarbamimidoyl) (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)O/C(=N/C1CCCCC1)NC1CCCCC1
InChIInChI=1S/C31H56N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27-30(34)35-31(32-28-23-18-16-19-24-28)33-29-25-20-17-21-26-29/h9-10,28-29H,2-8,11-27H2,1H3,(H,32,33)/b10-9+
InChIKeyYJBXBQZEQZMXJV-MDZDMXLPSA-N
XLogP9.18
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.80
LogP ≤ 59.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-N-cyclohexyloctadec-9-enamide
CID 10948482
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
hexadecanoyl octadec-9-enoate
CID 54275429
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
cadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174884194
azane;[(Z)-octadec-9-enoyl] octadec-9-enoate
CID 134587557
disodium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 173022555
dilithium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174850979
sodium;hydride;octadec-9-enoyl octadec-9-enoate
CID 173290321
(4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate
CID 101255387
[4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate
CID 101255389
octadec-9-enoyl octadec-9-enoate;urea
CID 173452979

Frequently Asked Questions

What is the IUPAC name of (N,N'-dicyclohexylcarbamimidoyl) (E)-octadec-9-enoate?
The IUPAC name of (N,N'-dicyclohexylcarbamimidoyl) (E)-octadec-9-enoate (CID 10929055) is (N,N'-dicyclohexylcarbamimidoyl) (E)-octadec-9-enoate.
What is the SMILES notation for (N,N'-dicyclohexylcarbamimidoyl) (E)-octadec-9-enoate?
The canonical SMILES for (N,N'-dicyclohexylcarbamimidoyl) (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=O)O/C(=N/C1CCCCC1)NC1CCCCC1.
What is the InChIKey of (N,N'-dicyclohexylcarbamimidoyl) (E)-octadec-9-enoate?
The InChIKey is YJBXBQZEQZMXJV-MDZDMXLPSA-N. The full InChI is InChI=1S/C31H56N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27-30(34)35-31(32-28-23-18-16-19-24-28)33-29-25-20-17-21-26-29/h9-10,28-29H,2-8,11-27H2,1H3,(H,32,33)/b10-9+.
What are the key properties of (N,N'-dicyclohexylcarbamimidoyl) (E)-octadec-9-enoate?
(N,N'-dicyclohexylcarbamimidoyl) (E)-octadec-9-enoate has a molecular weight of 488.80 g/mol, XLogP of 9.18, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (N,N'-dicyclohexylcarbamimidoyl) (E)-octadec-9-enoate is sourced from PubChem (CID 10929055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).