(3S,4S)-1,1-dihexadecylpyrrolidin-1-ium-3,4-diamine;chloride;dihydrochloride

C36H78Cl3N3 — CID 11422429

IUPAC(3S,4S)-1,1-dihexadecylpyrrolidin-1-ium-3,4-diamine;chloride;dihydrochloride
SMILESCCCCCCCCCCCCCCCC[N+]1(CCCCCCCCCCCCCCCC)C[C@H](N)[C@@H](N)C1.Cl.Cl.[Cl-]
InChIInChI=1S/C36H76N3.3ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39(33-35(37)36(38)34-39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;;/h35-36H,3-34,37-38H2,1-2H3;3*1H/q+1;;;/p-1/t35-,36-;;;/m0.../s1
InChIKeyJUMGDLDYROLVJP-IYFUSNTASA-M
MW659.40 g/mol
LogP8.28
Rot. Bonds30

About (3S,4S)-1,1-dihexadecylpyrrolidin-1-ium-3,4-diamine;chloride;dihydrochloride

(3S,4S)-1,1-dihexadecylpyrrolidin-1-ium-3,4-diamine;chloride;dihydrochloride (PubChem CID 11422429) has the molecular formula C36H78Cl3N3 and a molecular weight of 659.40 g/mol. Its IUPAC name is (3S,4S)-1,1-dihexadecylpyrrolidin-1-ium-3,4-diamine;chloride;dihydrochloride.

Molecular Properties

Compound Name(3S,4S)-1,1-dihexadecylpyrrolidin-1-ium-3,4-diamine;chloride;dihydrochloride
PubChem CID11422429
Molecular FormulaC36H78Cl3N3
Molecular Weight659.40 g/mol
Exact Mass657.53
IUPAC Name(3S,4S)-1,1-dihexadecylpyrrolidin-1-ium-3,4-diamine;chloride;dihydrochloride
SMILESCCCCCCCCCCCCCCCC[N+]1(CCCCCCCCCCCCCCCC)C[C@H](N)[C@@H](N)C1.Cl.Cl.[Cl-]
InChIInChI=1S/C36H76N3.3ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39(33-35(37)36(38)34-39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;;/h35-36H,3-34,37-38H2,1-2H3;3*1H/q+1;;;/p-1/t35-,36-;;;/m0.../s1
InChIKeyJUMGDLDYROLVJP-IYFUSNTASA-M
XLogP8.28
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.40
LogP ≤ 58.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1,1-didecylaziridin-1-ium
CID 87392693
(3aS,7aR)-2-decyl-2-hexadecyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium
CID 98573317
1-heptadecyl-1-octadecylpyrrolidin-1-ium
CID 69389776
1-hexadecyl-1-pentadecylpyrrolidin-1-ium
CID 69388333
1-heptyl-1-undecylpyrrolidin-1-ium
CID 69393872
1-octadecyl-1-[4-(1-octadecylpyrrolidin-1-ium-1-yl)butyl]pyrrolidin-1-ium
CID 122216104
1-nonadecyl-1-octadecylpyrrolidin-1-ium
CID 69388372
1-dodecyl-1-pentylpyrrolidin-1-ium
CID 69392906
1,1-di(nonadecyl)pyrrolidin-1-ium
CID 69397839
1-dodecyl-1-[6-(1-dodecylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium
CID 102527529
1-ethyl-1-undecylpyrrolidin-1-ium chloride
CID 171571216
1,1-dioctylpiperidin-1-ium
CID 23148538

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1,1-dihexadecylpyrrolidin-1-ium-3,4-diamine;chloride;dihydrochloride?
The IUPAC name of (3S,4S)-1,1-dihexadecylpyrrolidin-1-ium-3,4-diamine;chloride;dihydrochloride (CID 11422429) is (3S,4S)-1,1-dihexadecylpyrrolidin-1-ium-3,4-diamine;chloride;dihydrochloride.
What is the SMILES notation for (3S,4S)-1,1-dihexadecylpyrrolidin-1-ium-3,4-diamine;chloride;dihydrochloride?
The canonical SMILES for (3S,4S)-1,1-dihexadecylpyrrolidin-1-ium-3,4-diamine;chloride;dihydrochloride is CCCCCCCCCCCCCCCC[N+]1(CCCCCCCCCCCCCCCC)C[C@H](N)[C@@H](N)C1.Cl.Cl.[Cl-].
What is the InChIKey of (3S,4S)-1,1-dihexadecylpyrrolidin-1-ium-3,4-diamine;chloride;dihydrochloride?
The InChIKey is JUMGDLDYROLVJP-IYFUSNTASA-M. The full InChI is InChI=1S/C36H76N3.3ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39(33-35(37)36(38)34-39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;;/h35-36H,3-34,37-38H2,1-2H3;3*1H/q+1;;;/p-1/t35-,36-;;;/m0.../s1.
What are the key properties of (3S,4S)-1,1-dihexadecylpyrrolidin-1-ium-3,4-diamine;chloride;dihydrochloride?
(3S,4S)-1,1-dihexadecylpyrrolidin-1-ium-3,4-diamine;chloride;dihydrochloride has a molecular weight of 659.40 g/mol, XLogP of 8.28, 30 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1,1-dihexadecylpyrrolidin-1-ium-3,4-diamine;chloride;dihydrochloride is sourced from PubChem (CID 11422429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).