3-amino-4-ethyl-3-icos-11-en-3-ylhenicos-12-en-2-ol

C43H85NO — CID 54021916

IUPAC3-amino-4-ethyl-3-icos-11-en-3-ylhenicos-12-en-2-ol
SMILESCCCCCCCCC=CCCCCCCCC(CC)C(N)(C(C)O)C(CC)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C43H85NO/c1-6-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41(8-3)43(44,40(5)45)42(9-4)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-7-2/h22-25,40-42,45H,6-21,26-39,44H2,1-5H3
InChIKeyKZMZOZKAQJILFI-UHFFFAOYSA-N
MW632.16 g/mol
LogP14.19
Rot. Bonds35

About 3-amino-4-ethyl-3-icos-11-en-3-ylhenicos-12-en-2-ol

3-amino-4-ethyl-3-icos-11-en-3-ylhenicos-12-en-2-ol (PubChem CID 54021916) has the molecular formula C43H85NO and a molecular weight of 632.16 g/mol. Its IUPAC name is 3-amino-4-ethyl-3-icos-11-en-3-ylhenicos-12-en-2-ol.

Molecular Properties

Compound Name3-amino-4-ethyl-3-icos-11-en-3-ylhenicos-12-en-2-ol
PubChem CID54021916
Molecular FormulaC43H85NO
Molecular Weight632.16 g/mol
Exact Mass631.66
IUPAC Name3-amino-4-ethyl-3-icos-11-en-3-ylhenicos-12-en-2-ol
SMILESCCCCCCCCC=CCCCCCCCC(CC)C(N)(C(C)O)C(CC)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C43H85NO/c1-6-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41(8-3)43(44,40(5)45)42(9-4)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-7-2/h22-25,40-42,45H,6-21,26-39,44H2,1-5H3
InChIKeyKZMZOZKAQJILFI-UHFFFAOYSA-N
XLogP14.19
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.16
LogP ≤ 514.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-amino-2-(hydroxymethyl)icos-6-ene-1,3,14-triol
CID 21849305
2-amino-2-[(E)-octadec-9-enyl]propane-1,3-diol;hydrochloride
CID 21849557
3-amino-3-[(E)-henicos-12-enyl]pentane-1,5-diol
CID 22136877
3-amino-3-[(E)-heptadec-8-enyl]pentane-1,5-diol
CID 22492813
2-Amino-2-(1,12-dihydroxy-4-octadecenyl)-1,3-propanediol
CID 53764294
3-Amino-3-docos-13-enylpentane-1,5-diol
CID 53773087
3-Amino-3-octadec-9-enylpentane-1,5-diol
CID 54196202
3-Amino-3-octadec-9-en-2-ylpentane-1,5-diol
CID 54328395
2-Amino-2-octadec-9-enylpropane-1,3-diol
CID 54365112
3-Amino-3-heptadec-8-enylpentane-1,5-diol
CID 54405405
4-Amino-4-heptadec-8-enylheptane-2,6-diol
CID 54473345
2-Amino-3-ethyl-2-icos-11-en-3-ylicos-11-en-1-ol
CID 57032364

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-ethyl-3-icos-11-en-3-ylhenicos-12-en-2-ol?
The IUPAC name of 3-amino-4-ethyl-3-icos-11-en-3-ylhenicos-12-en-2-ol (CID 54021916) is 3-amino-4-ethyl-3-icos-11-en-3-ylhenicos-12-en-2-ol.
What is the SMILES notation for 3-amino-4-ethyl-3-icos-11-en-3-ylhenicos-12-en-2-ol?
The canonical SMILES for 3-amino-4-ethyl-3-icos-11-en-3-ylhenicos-12-en-2-ol is CCCCCCCCC=CCCCCCCCC(CC)C(N)(C(C)O)C(CC)CCCCCCCC=CCCCCCCCC.
What is the InChIKey of 3-amino-4-ethyl-3-icos-11-en-3-ylhenicos-12-en-2-ol?
The InChIKey is KZMZOZKAQJILFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H85NO/c1-6-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41(8-3)43(44,40(5)45)42(9-4)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-7-2/h22-25,40-42,45H,6-21,26-39,44H2,1-5H3.
What are the key properties of 3-amino-4-ethyl-3-icos-11-en-3-ylhenicos-12-en-2-ol?
3-amino-4-ethyl-3-icos-11-en-3-ylhenicos-12-en-2-ol has a molecular weight of 632.16 g/mol, XLogP of 14.19, 35 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-ethyl-3-icos-11-en-3-ylhenicos-12-en-2-ol is sourced from PubChem (CID 54021916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).