[(4S,5S)-2,2-dibutyl-5-[[methyl-di(propan-2-yl)azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl-methyl-di(propan-2-yl)azanium

C27H58N2O2+2 — CID 101357056

IUPAC[(4S,5S)-2,2-dibutyl-5-[[methyl-di(propan-2-yl)azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl-methyl-di(propan-2-yl)azanium
SMILESCCCCC1(CCCC)O[C@@H](C[N+](C)(C(C)C)C(C)C)[C@H](C[N+](C)(C(C)C)C(C)C)O1
InChIInChI=1S/C27H58N2O2/c1-13-15-17-27(18-16-14-2)30-25(19-28(11,21(3)4)22(5)6)26(31-27)20-29(12,23(7)8)24(9)10/h21-26H,13-20H2,1-12H3/q+2/t25-,26-/m0/s1
InChIKeyFILXIDDEEPENDF-UIOOFZCWSA-N
MW442.77 g/mol
LogP6.37
Rot. Bonds14

About [(4S,5S)-2,2-dibutyl-5-[[methyl-di(propan-2-yl)azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl-methyl-di(propan-2-yl)azanium

[(4S,5S)-2,2-dibutyl-5-[[methyl-di(propan-2-yl)azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl-methyl-di(propan-2-yl)azanium (PubChem CID 101357056) has the molecular formula C27H58N2O2+2 and a molecular weight of 442.77 g/mol. Its IUPAC name is [(4S,5S)-2,2-dibutyl-5-[[methyl-di(propan-2-yl)azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl-methyl-di(propan-2-yl)azanium.

Molecular Properties

Compound Name[(4S,5S)-2,2-dibutyl-5-[[methyl-di(propan-2-yl)azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl-methyl-di(propan-2-yl)azanium
PubChem CID101357056
Molecular FormulaC27H58N2O2+2
Molecular Weight442.77 g/mol
Exact Mass442.45
IUPAC Name[(4S,5S)-2,2-dibutyl-5-[[methyl-di(propan-2-yl)azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl-methyl-di(propan-2-yl)azanium
SMILESCCCCC1(CCCC)O[C@@H](C[N+](C)(C(C)C)C(C)C)[C@H](C[N+](C)(C(C)C)C(C)C)O1
InChIInChI=1S/C27H58N2O2/c1-13-15-17-27(18-16-14-2)30-25(19-28(11,21(3)4)22(5)6)26(31-27)20-29(12,23(7)8)24(9)10/h21-26H,13-20H2,1-12H3/q+2/t25-,26-/m0/s1
InChIKeyFILXIDDEEPENDF-UIOOFZCWSA-N
XLogP6.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.77
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(4S,5S)-2,2-dibutyl-5-[[methyl-di(propan-2-yl)azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl-methyl-di(propan-2-yl)azanium with MolForge

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Launch Full Analysis

Related Compounds

2-butyl-4,5-dimethyl-2-propan-2-yl-1,3-dioxolane
CID 91236207
(3aR,5R,6S,6aR)-2-butyl-2,5-dipropyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 54024306
ethane;2-(9-methylhexadecyl)-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
CID 144515173
3-ethyl-3-octyldioxirane
CID 89239410
3,3,6,6,9,9-hexapentyl-1,2,4,5,7,8-hexaoxonane
CID 10745423
1-butyl-1-methyl-2-propan-2-ylcyclopropane
CID 91325328
2,2-dibutyl-5-ethyl-1,3-dioxane
CID 129267797
1-butyl-1-methyl-3-propan-2-ylcyclobutane
CID 162724820
2-butyl-3-chloro-2-methyloxirane
CID 141187882
2-butyl-4-ethyl-2-propan-2-yl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine
CID 66926207
[(2S)-2-[[(4R,5R)-2,2-dibutyl-5-[[(2S)-3-methyl-1-methylsulfonyloxybutan-2-yl]carbamoyl]-1,3-dioxolane-4-carbonyl]amino]-3-methylbutyl] methanesulfonate
CID 10579482
2,2-dibutyl-5,5-diethyl-1,4-dioxane
CID 151443761

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-2,2-dibutyl-5-[[methyl-di(propan-2-yl)azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl-methyl-di(propan-2-yl)azanium?
The IUPAC name of [(4S,5S)-2,2-dibutyl-5-[[methyl-di(propan-2-yl)azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl-methyl-di(propan-2-yl)azanium (CID 101357056) is [(4S,5S)-2,2-dibutyl-5-[[methyl-di(propan-2-yl)azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl-methyl-di(propan-2-yl)azanium.
What is the SMILES notation for [(4S,5S)-2,2-dibutyl-5-[[methyl-di(propan-2-yl)azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl-methyl-di(propan-2-yl)azanium?
The canonical SMILES for [(4S,5S)-2,2-dibutyl-5-[[methyl-di(propan-2-yl)azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl-methyl-di(propan-2-yl)azanium is CCCCC1(CCCC)O[C@@H](C[N+](C)(C(C)C)C(C)C)[C@H](C[N+](C)(C(C)C)C(C)C)O1.
What is the InChIKey of [(4S,5S)-2,2-dibutyl-5-[[methyl-di(propan-2-yl)azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl-methyl-di(propan-2-yl)azanium?
The InChIKey is FILXIDDEEPENDF-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H58N2O2/c1-13-15-17-27(18-16-14-2)30-25(19-28(11,21(3)4)22(5)6)26(31-27)20-29(12,23(7)8)24(9)10/h21-26H,13-20H2,1-12H3/q+2/t25-,26-/m0/s1.
What are the key properties of [(4S,5S)-2,2-dibutyl-5-[[methyl-di(propan-2-yl)azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl-methyl-di(propan-2-yl)azanium?
[(4S,5S)-2,2-dibutyl-5-[[methyl-di(propan-2-yl)azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl-methyl-di(propan-2-yl)azanium has a molecular weight of 442.77 g/mol, XLogP of 6.37, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-2,2-dibutyl-5-[[methyl-di(propan-2-yl)azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl-methyl-di(propan-2-yl)azanium is sourced from PubChem (CID 101357056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).