1-[1-[3-hydroxy-2-(methylamino)undecyl]cyclohexyl]-2-(methylamino)undecan-3-ol

C30H62N2O2 — CID 70603188

IUPAC1-[1-[3-hydroxy-2-(methylamino)undecyl]cyclohexyl]-2-(methylamino)undecan-3-ol
SMILESCCCCCCCCC(O)C(CC1(CC(NC)C(O)CCCCCCCC)CCCCC1)NC
InChIInChI=1S/C30H62N2O2/c1-5-7-9-11-13-16-20-28(33)26(31-3)24-30(22-18-15-19-23-30)25-27(32-4)29(34)21-17-14-12-10-8-6-2/h26-29,31-34H,5-25H2,1-4H3
InChIKeyOUYJYPMPQPTIGY-UHFFFAOYSA-N
MW482.84 g/mol
LogP7.12
Rot. Bonds22

About 1-[1-[3-hydroxy-2-(methylamino)undecyl]cyclohexyl]-2-(methylamino)undecan-3-ol

1-[1-[3-hydroxy-2-(methylamino)undecyl]cyclohexyl]-2-(methylamino)undecan-3-ol (PubChem CID 70603188) has the molecular formula C30H62N2O2 and a molecular weight of 482.84 g/mol. Its IUPAC name is 1-[1-[3-hydroxy-2-(methylamino)undecyl]cyclohexyl]-2-(methylamino)undecan-3-ol.

Molecular Properties

Compound Name1-[1-[3-hydroxy-2-(methylamino)undecyl]cyclohexyl]-2-(methylamino)undecan-3-ol
PubChem CID70603188
Molecular FormulaC30H62N2O2
Molecular Weight482.84 g/mol
Exact Mass482.48
IUPAC Name1-[1-[3-hydroxy-2-(methylamino)undecyl]cyclohexyl]-2-(methylamino)undecan-3-ol
SMILESCCCCCCCCC(O)C(CC1(CC(NC)C(O)CCCCCCCC)CCCCC1)NC
InChIInChI=1S/C30H62N2O2/c1-5-7-9-11-13-16-20-28(33)26(31-3)24-30(22-18-15-19-23-30)25-27(32-4)29(34)21-17-14-12-10-8-6-2/h26-29,31-34H,5-25H2,1-4H3
InChIKeyOUYJYPMPQPTIGY-UHFFFAOYSA-N
XLogP7.12
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.84
LogP ≤ 57.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 1-[1-[3-hydroxy-2-(methylamino)undecyl]cyclohexyl]-2-(methylamino)undecan-3-ol?
The IUPAC name of 1-[1-[3-hydroxy-2-(methylamino)undecyl]cyclohexyl]-2-(methylamino)undecan-3-ol (CID 70603188) is 1-[1-[3-hydroxy-2-(methylamino)undecyl]cyclohexyl]-2-(methylamino)undecan-3-ol.
What is the SMILES notation for 1-[1-[3-hydroxy-2-(methylamino)undecyl]cyclohexyl]-2-(methylamino)undecan-3-ol?
The canonical SMILES for 1-[1-[3-hydroxy-2-(methylamino)undecyl]cyclohexyl]-2-(methylamino)undecan-3-ol is CCCCCCCCC(O)C(CC1(CC(NC)C(O)CCCCCCCC)CCCCC1)NC.
What is the InChIKey of 1-[1-[3-hydroxy-2-(methylamino)undecyl]cyclohexyl]-2-(methylamino)undecan-3-ol?
The InChIKey is OUYJYPMPQPTIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H62N2O2/c1-5-7-9-11-13-16-20-28(33)26(31-3)24-30(22-18-15-19-23-30)25-27(32-4)29(34)21-17-14-12-10-8-6-2/h26-29,31-34H,5-25H2,1-4H3.
What are the key properties of 1-[1-[3-hydroxy-2-(methylamino)undecyl]cyclohexyl]-2-(methylamino)undecan-3-ol?
1-[1-[3-hydroxy-2-(methylamino)undecyl]cyclohexyl]-2-(methylamino)undecan-3-ol has a molecular weight of 482.84 g/mol, XLogP of 7.12, 22 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-hydroxy-2-(methylamino)undecyl]cyclohexyl]-2-(methylamino)undecan-3-ol is sourced from PubChem (CID 70603188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).