N-[3-(1,1-diethoxyethyl)-3-undecan-4-yltridecyl]cyclohexanamine

C36H73NO2 — CID 150425232

IUPACN-[3-(1,1-diethoxyethyl)-3-undecan-4-yltridecyl]cyclohexanamine
SMILESCCCCCCCCCCC(CCNC1CCCCC1)(C(CCC)CCCCCCC)C(C)(OCC)OCC
InChIInChI=1S/C36H73NO2/c1-7-12-14-16-17-18-20-25-30-36(35(6,38-10-4)39-11-5,31-32-37-34-28-23-21-24-29-34)33(26-9-3)27-22-19-15-13-8-2/h33-34,37H,7-32H2,1-6H3
InChIKeyHIPOONZVPCJEHJ-UHFFFAOYSA-N
MW551.99 g/mol
LogP11.38
Rot. Bonds27

About N-[3-(1,1-diethoxyethyl)-3-undecan-4-yltridecyl]cyclohexanamine

N-[3-(1,1-diethoxyethyl)-3-undecan-4-yltridecyl]cyclohexanamine (PubChem CID 150425232) has the molecular formula C36H73NO2 and a molecular weight of 551.99 g/mol. Its IUPAC name is N-[3-(1,1-diethoxyethyl)-3-undecan-4-yltridecyl]cyclohexanamine.

Molecular Properties

Compound NameN-[3-(1,1-diethoxyethyl)-3-undecan-4-yltridecyl]cyclohexanamine
PubChem CID150425232
Molecular FormulaC36H73NO2
Molecular Weight551.99 g/mol
Exact Mass551.56
IUPAC NameN-[3-(1,1-diethoxyethyl)-3-undecan-4-yltridecyl]cyclohexanamine
SMILESCCCCCCCCCCC(CCNC1CCCCC1)(C(CCC)CCCCCCC)C(C)(OCC)OCC
InChIInChI=1S/C36H73NO2/c1-7-12-14-16-17-18-20-25-30-36(35(6,38-10-4)39-11-5,31-32-37-34-28-23-21-24-29-34)33(26-9-3)27-22-19-15-13-8-2/h33-34,37H,7-32H2,1-6H3
InChIKeyHIPOONZVPCJEHJ-UHFFFAOYSA-N
XLogP11.38
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.99
LogP ≤ 511.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-diethoxyethyl)-3-undecan-4-yltridecyl]cyclohexanamine?
The IUPAC name of N-[3-(1,1-diethoxyethyl)-3-undecan-4-yltridecyl]cyclohexanamine (CID 150425232) is N-[3-(1,1-diethoxyethyl)-3-undecan-4-yltridecyl]cyclohexanamine.
What is the SMILES notation for N-[3-(1,1-diethoxyethyl)-3-undecan-4-yltridecyl]cyclohexanamine?
The canonical SMILES for N-[3-(1,1-diethoxyethyl)-3-undecan-4-yltridecyl]cyclohexanamine is CCCCCCCCCCC(CCNC1CCCCC1)(C(CCC)CCCCCCC)C(C)(OCC)OCC.
What is the InChIKey of N-[3-(1,1-diethoxyethyl)-3-undecan-4-yltridecyl]cyclohexanamine?
The InChIKey is HIPOONZVPCJEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H73NO2/c1-7-12-14-16-17-18-20-25-30-36(35(6,38-10-4)39-11-5,31-32-37-34-28-23-21-24-29-34)33(26-9-3)27-22-19-15-13-8-2/h33-34,37H,7-32H2,1-6H3.
What are the key properties of N-[3-(1,1-diethoxyethyl)-3-undecan-4-yltridecyl]cyclohexanamine?
N-[3-(1,1-diethoxyethyl)-3-undecan-4-yltridecyl]cyclohexanamine has a molecular weight of 551.99 g/mol, XLogP of 11.38, 27 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-diethoxyethyl)-3-undecan-4-yltridecyl]cyclohexanamine is sourced from PubChem (CID 150425232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).