5-butyl-6-prop-2-enylhenicosan-5-amine;5-butyl-6-prop-2-enylicosan-5-amine

C55H112N2 — CID 87990081

IUPAC5-butyl-6-prop-2-enylhenicosan-5-amine;5-butyl-6-prop-2-enylicosan-5-amine
SMILESC=CCC(CCCCCCCCCCCCCC)C(N)(CCCC)CCCC.C=CCC(CCCCCCCCCCCCCCC)C(N)(CCCC)CCCC
InChIInChI=1S/C28H57N.C27H55N/c1-5-9-12-13-14-15-16-17-18-19-20-21-22-24-27(23-8-4)28(29,25-10-6-2)26-11-7-3;1-5-9-12-13-14-15-16-17-18-19-20-21-23-26(22-8-4)27(28,24-10-6-2)25-11-7-3/h8,27H,4-7,9-26,29H2,1-3H3;8,26H,4-7,9-25,28H2,1-3H3
InChIKeyMKYUKDKLMPGCGL-UHFFFAOYSA-N
MW801.51 g/mol
LogP19.09
Rot. Bonds45

About 5-butyl-6-prop-2-enylhenicosan-5-amine;5-butyl-6-prop-2-enylicosan-5-amine

5-butyl-6-prop-2-enylhenicosan-5-amine;5-butyl-6-prop-2-enylicosan-5-amine (PubChem CID 87990081) has the molecular formula C55H112N2 and a molecular weight of 801.51 g/mol. Its IUPAC name is 5-butyl-6-prop-2-enylhenicosan-5-amine;5-butyl-6-prop-2-enylicosan-5-amine.

Molecular Properties

Compound Name5-butyl-6-prop-2-enylhenicosan-5-amine;5-butyl-6-prop-2-enylicosan-5-amine
PubChem CID87990081
Molecular FormulaC55H112N2
Molecular Weight801.51 g/mol
Exact Mass800.88
IUPAC Name5-butyl-6-prop-2-enylhenicosan-5-amine;5-butyl-6-prop-2-enylicosan-5-amine
SMILESC=CCC(CCCCCCCCCCCCCC)C(N)(CCCC)CCCC.C=CCC(CCCCCCCCCCCCCCC)C(N)(CCCC)CCCC
InChIInChI=1S/C28H57N.C27H55N/c1-5-9-12-13-14-15-16-17-18-19-20-21-22-24-27(23-8-4)28(29,25-10-6-2)26-11-7-3;1-5-9-12-13-14-15-16-17-18-19-20-21-23-26(22-8-4)27(28,24-10-6-2)25-11-7-3/h8,27H,4-7,9-26,29H2,1-3H3;8,26H,4-7,9-25,28H2,1-3H3
InChIKeyMKYUKDKLMPGCGL-UHFFFAOYSA-N
XLogP19.09
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds45
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.51
LogP ≤ 519.09
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'}

Analyze 5-butyl-6-prop-2-enylhenicosan-5-amine;5-butyl-6-prop-2-enylicosan-5-amine with MolForge

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Launch Full Analysis

Related Compounds

5-butyl-6-prop-2-enylnonadecan-5-amine
CID 22597091
2-methyl-3-prop-2-enylheptadecan-2-amine;hydrochloride
CID 173035002
5,6-dibutylicosan-5-amine;hydroiodide
CID 173158305
5,6-dibutylhexadecan-5-amine;hydroiodide
CID 173158056
5,6-dibutyldocosan-5-amine;hydrobromide
CID 173159826
5-butyl-6-propylheptadecan-5-amine
CID 22597070
8,9-diheptylhenicosan-8-amine
CID 87777524
9-octyl-10-pentyloctadecan-9-amine
CID 87446758
azane;5-butyl-5-chloro-6-prop-2-enylhexadecane
CID 88835528
7,8-dihexylicosan-7-amine;hydrobromide
CID 173041411
8,9-diheptyltricosan-8-amine;hydrobromide
CID 173158343
8,9-diheptylhenicosan-8-amine;hydrochloride
CID 173157865

Frequently Asked Questions

What is the IUPAC name of 5-butyl-6-prop-2-enylhenicosan-5-amine;5-butyl-6-prop-2-enylicosan-5-amine?
The IUPAC name of 5-butyl-6-prop-2-enylhenicosan-5-amine;5-butyl-6-prop-2-enylicosan-5-amine (CID 87990081) is 5-butyl-6-prop-2-enylhenicosan-5-amine;5-butyl-6-prop-2-enylicosan-5-amine.
What is the SMILES notation for 5-butyl-6-prop-2-enylhenicosan-5-amine;5-butyl-6-prop-2-enylicosan-5-amine?
The canonical SMILES for 5-butyl-6-prop-2-enylhenicosan-5-amine;5-butyl-6-prop-2-enylicosan-5-amine is C=CCC(CCCCCCCCCCCCCC)C(N)(CCCC)CCCC.C=CCC(CCCCCCCCCCCCCCC)C(N)(CCCC)CCCC.
What is the InChIKey of 5-butyl-6-prop-2-enylhenicosan-5-amine;5-butyl-6-prop-2-enylicosan-5-amine?
The InChIKey is MKYUKDKLMPGCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H57N.C27H55N/c1-5-9-12-13-14-15-16-17-18-19-20-21-22-24-27(23-8-4)28(29,25-10-6-2)26-11-7-3;1-5-9-12-13-14-15-16-17-18-19-20-21-23-26(22-8-4)27(28,24-10-6-2)25-11-7-3/h8,27H,4-7,9-26,29H2,1-3H3;8,26H,4-7,9-25,28H2,1-3H3.
What are the key properties of 5-butyl-6-prop-2-enylhenicosan-5-amine;5-butyl-6-prop-2-enylicosan-5-amine?
5-butyl-6-prop-2-enylhenicosan-5-amine;5-butyl-6-prop-2-enylicosan-5-amine has a molecular weight of 801.51 g/mol, XLogP of 19.09, 45 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-6-prop-2-enylhenicosan-5-amine;5-butyl-6-prop-2-enylicosan-5-amine is sourced from PubChem (CID 87990081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).