N-[(5R)-8-[(4-ethyl-3-hexylphenyl)methyl]-5,9-dimethyl-3-propan-2-yldec-1-en-2-yl]cyclohexanamine

C36H63N — CID 143289330

IUPACN-[(5R)-8-[(4-ethyl-3-hexylphenyl)methyl]-5,9-dimethyl-3-propan-2-yldec-1-en-2-yl]cyclohexanamine
SMILESC=C(NC1CCCCC1)C(C[C@H](C)CCC(Cc1ccc(CC)c(CCCCCC)c1)C(C)C)C(C)C
InChIInChI=1S/C36H63N/c1-9-11-12-14-17-34-26-31(21-23-32(34)10-2)25-33(27(3)4)22-20-29(7)24-36(28(5)6)30(8)37-35-18-15-13-16-19-35/h21,23,26-29,33,35-37H,8-20,22,24-25H2,1-7H3/t29-,33?,36?/m1/s1
InChIKeyWLDGWJLNNVDLPR-HLCCUOFJSA-N
MW509.91 g/mol
LogP10.70
Rot. Bonds18

About N-[(5R)-8-[(4-ethyl-3-hexylphenyl)methyl]-5,9-dimethyl-3-propan-2-yldec-1-en-2-yl]cyclohexanamine

N-[(5R)-8-[(4-ethyl-3-hexylphenyl)methyl]-5,9-dimethyl-3-propan-2-yldec-1-en-2-yl]cyclohexanamine (PubChem CID 143289330) has the molecular formula C36H63N and a molecular weight of 509.91 g/mol. Its IUPAC name is N-[(5R)-8-[(4-ethyl-3-hexylphenyl)methyl]-5,9-dimethyl-3-propan-2-yldec-1-en-2-yl]cyclohexanamine.

Molecular Properties

Compound NameN-[(5R)-8-[(4-ethyl-3-hexylphenyl)methyl]-5,9-dimethyl-3-propan-2-yldec-1-en-2-yl]cyclohexanamine
PubChem CID143289330
Molecular FormulaC36H63N
Molecular Weight509.91 g/mol
Exact Mass509.50
IUPAC NameN-[(5R)-8-[(4-ethyl-3-hexylphenyl)methyl]-5,9-dimethyl-3-propan-2-yldec-1-en-2-yl]cyclohexanamine
SMILESC=C(NC1CCCCC1)C(C[C@H](C)CCC(Cc1ccc(CC)c(CCCCCC)c1)C(C)C)C(C)C
InChIInChI=1S/C36H63N/c1-9-11-12-14-17-34-26-31(21-23-32(34)10-2)25-33(27(3)4)22-20-29(7)24-36(28(5)6)30(8)37-35-18-15-13-16-19-35/h21,23,26-29,33,35-37H,8-20,22,24-25H2,1-7H3/t29-,33?,36?/m1/s1
InChIKeyWLDGWJLNNVDLPR-HLCCUOFJSA-N
XLogP10.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.91
LogP ≤ 510.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5R)-8-[(4-ethyl-3-hexylphenyl)methyl]-5,9-dimethyl-3-propan-2-yldec-1-en-2-yl]cyclohexanamine?
The IUPAC name of N-[(5R)-8-[(4-ethyl-3-hexylphenyl)methyl]-5,9-dimethyl-3-propan-2-yldec-1-en-2-yl]cyclohexanamine (CID 143289330) is N-[(5R)-8-[(4-ethyl-3-hexylphenyl)methyl]-5,9-dimethyl-3-propan-2-yldec-1-en-2-yl]cyclohexanamine.
What is the SMILES notation for N-[(5R)-8-[(4-ethyl-3-hexylphenyl)methyl]-5,9-dimethyl-3-propan-2-yldec-1-en-2-yl]cyclohexanamine?
The canonical SMILES for N-[(5R)-8-[(4-ethyl-3-hexylphenyl)methyl]-5,9-dimethyl-3-propan-2-yldec-1-en-2-yl]cyclohexanamine is C=C(NC1CCCCC1)C(C[C@H](C)CCC(Cc1ccc(CC)c(CCCCCC)c1)C(C)C)C(C)C.
What is the InChIKey of N-[(5R)-8-[(4-ethyl-3-hexylphenyl)methyl]-5,9-dimethyl-3-propan-2-yldec-1-en-2-yl]cyclohexanamine?
The InChIKey is WLDGWJLNNVDLPR-HLCCUOFJSA-N. The full InChI is InChI=1S/C36H63N/c1-9-11-12-14-17-34-26-31(21-23-32(34)10-2)25-33(27(3)4)22-20-29(7)24-36(28(5)6)30(8)37-35-18-15-13-16-19-35/h21,23,26-29,33,35-37H,8-20,22,24-25H2,1-7H3/t29-,33?,36?/m1/s1.
What are the key properties of N-[(5R)-8-[(4-ethyl-3-hexylphenyl)methyl]-5,9-dimethyl-3-propan-2-yldec-1-en-2-yl]cyclohexanamine?
N-[(5R)-8-[(4-ethyl-3-hexylphenyl)methyl]-5,9-dimethyl-3-propan-2-yldec-1-en-2-yl]cyclohexanamine has a molecular weight of 509.91 g/mol, XLogP of 10.70, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-8-[(4-ethyl-3-hexylphenyl)methyl]-5,9-dimethyl-3-propan-2-yldec-1-en-2-yl]cyclohexanamine is sourced from PubChem (CID 143289330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).