2-[5,9-dimethyl-6-(2-methyl-6-propan-2-ylcyclohexyl)-8-propan-2-ylundec-10-en-7-yl]-5-(3-methylpiperidin-4-yl)piperidine

C37H70N2 — CID 155323863

IUPAC2-[5,9-dimethyl-6-(2-methyl-6-propan-2-ylcyclohexyl)-8-propan-2-ylundec-10-en-7-yl]-5-(3-methylpiperidin-4-yl)piperidine
SMILESC=CC(C)C(C(C)C)C(C1CCC(C2CCNCC2C)CN1)C(C(C)CCCC)C1C(C)CCCC1C(C)C
InChIInChI=1S/C37H70N2/c1-11-13-15-28(9)36(35-27(8)16-14-17-31(35)24(3)4)37(34(25(5)6)26(7)12-2)33-19-18-30(23-39-33)32-20-21-38-22-29(32)10/h12,24-39H,2,11,13-23H2,1,3-10H3
InChIKeyRXCIILQHSCBNAG-UHFFFAOYSA-N
MW542.98 g/mol
LogP9.46
Rot. Bonds13

About 2-[5,9-dimethyl-6-(2-methyl-6-propan-2-ylcyclohexyl)-8-propan-2-ylundec-10-en-7-yl]-5-(3-methylpiperidin-4-yl)piperidine

2-[5,9-dimethyl-6-(2-methyl-6-propan-2-ylcyclohexyl)-8-propan-2-ylundec-10-en-7-yl]-5-(3-methylpiperidin-4-yl)piperidine (PubChem CID 155323863) has the molecular formula C37H70N2 and a molecular weight of 542.98 g/mol. Its IUPAC name is 2-[5,9-dimethyl-6-(2-methyl-6-propan-2-ylcyclohexyl)-8-propan-2-ylundec-10-en-7-yl]-5-(3-methylpiperidin-4-yl)piperidine.

Molecular Properties

Compound Name2-[5,9-dimethyl-6-(2-methyl-6-propan-2-ylcyclohexyl)-8-propan-2-ylundec-10-en-7-yl]-5-(3-methylpiperidin-4-yl)piperidine
PubChem CID155323863
Molecular FormulaC37H70N2
Molecular Weight542.98 g/mol
Exact Mass542.55
IUPAC Name2-[5,9-dimethyl-6-(2-methyl-6-propan-2-ylcyclohexyl)-8-propan-2-ylundec-10-en-7-yl]-5-(3-methylpiperidin-4-yl)piperidine
SMILESC=CC(C)C(C(C)C)C(C1CCC(C2CCNCC2C)CN1)C(C(C)CCCC)C1C(C)CCCC1C(C)C
InChIInChI=1S/C37H70N2/c1-11-13-15-28(9)36(35-27(8)16-14-17-31(35)24(3)4)37(34(25(5)6)26(7)12-2)33-19-18-30(23-39-33)32-20-21-38-22-29(32)10/h12,24-39H,2,11,13-23H2,1,3-10H3
InChIKeyRXCIILQHSCBNAG-UHFFFAOYSA-N
XLogP9.46
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.98
LogP ≤ 59.46
H-Bond Donors ≤ 52
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 2-[5,9-dimethyl-6-(2-methyl-6-propan-2-ylcyclohexyl)-8-propan-2-ylundec-10-en-7-yl]-5-(3-methylpiperidin-4-yl)piperidine?
The IUPAC name of 2-[5,9-dimethyl-6-(2-methyl-6-propan-2-ylcyclohexyl)-8-propan-2-ylundec-10-en-7-yl]-5-(3-methylpiperidin-4-yl)piperidine (CID 155323863) is 2-[5,9-dimethyl-6-(2-methyl-6-propan-2-ylcyclohexyl)-8-propan-2-ylundec-10-en-7-yl]-5-(3-methylpiperidin-4-yl)piperidine.
What is the SMILES notation for 2-[5,9-dimethyl-6-(2-methyl-6-propan-2-ylcyclohexyl)-8-propan-2-ylundec-10-en-7-yl]-5-(3-methylpiperidin-4-yl)piperidine?
The canonical SMILES for 2-[5,9-dimethyl-6-(2-methyl-6-propan-2-ylcyclohexyl)-8-propan-2-ylundec-10-en-7-yl]-5-(3-methylpiperidin-4-yl)piperidine is C=CC(C)C(C(C)C)C(C1CCC(C2CCNCC2C)CN1)C(C(C)CCCC)C1C(C)CCCC1C(C)C.
What is the InChIKey of 2-[5,9-dimethyl-6-(2-methyl-6-propan-2-ylcyclohexyl)-8-propan-2-ylundec-10-en-7-yl]-5-(3-methylpiperidin-4-yl)piperidine?
The InChIKey is RXCIILQHSCBNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H70N2/c1-11-13-15-28(9)36(35-27(8)16-14-17-31(35)24(3)4)37(34(25(5)6)26(7)12-2)33-19-18-30(23-39-33)32-20-21-38-22-29(32)10/h12,24-39H,2,11,13-23H2,1,3-10H3.
What are the key properties of 2-[5,9-dimethyl-6-(2-methyl-6-propan-2-ylcyclohexyl)-8-propan-2-ylundec-10-en-7-yl]-5-(3-methylpiperidin-4-yl)piperidine?
2-[5,9-dimethyl-6-(2-methyl-6-propan-2-ylcyclohexyl)-8-propan-2-ylundec-10-en-7-yl]-5-(3-methylpiperidin-4-yl)piperidine has a molecular weight of 542.98 g/mol, XLogP of 9.46, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,9-dimethyl-6-(2-methyl-6-propan-2-ylcyclohexyl)-8-propan-2-ylundec-10-en-7-yl]-5-(3-methylpiperidin-4-yl)piperidine is sourced from PubChem (CID 155323863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).