tetrakis(3-methylbutyl)azanium iodide

C20H44IN — CID 21541

IUPACtetrakis(3-methylbutyl)azanium iodide
SMILESCC(C)CC[N+](CCC(C)C)(CCC(C)C)CCC(C)C.[I-]
InChIInChI=1S/C20H44N.HI/c1-17(2)9-13-21(14-10-18(3)4,15-11-19(5)6)16-12-20(7)8;/h17-20H,9-16H2,1-8H3;1H/q+1;/p-1
InChIKeyBMKCBSPIAGPRBW-UHFFFAOYSA-M
MW425.48 g/mol
LogP2.99
Rot. Bonds12

About tetrakis(3-methylbutyl)azanium iodide

tetrakis(3-methylbutyl)azanium iodide (PubChem CID 21541) has the molecular formula C20H44IN and a molecular weight of 425.48 g/mol. Its IUPAC name is tetrakis(3-methylbutyl)azanium iodide.

Molecular Properties

Compound Nametetrakis(3-methylbutyl)azanium iodide
PubChem CID21541
Molecular FormulaC20H44IN
Molecular Weight425.48 g/mol
Exact Mass425.25
IUPAC Nametetrakis(3-methylbutyl)azanium iodide
SMILESCC(C)CC[N+](CCC(C)C)(CCC(C)C)CCC(C)C.[I-]
InChIInChI=1S/C20H44N.HI/c1-17(2)9-13-21(14-10-18(3)4,15-11-19(5)6)16-12-20(7)8;/h17-20H,9-16H2,1-8H3;1H/q+1;/p-1
InChIKeyBMKCBSPIAGPRBW-UHFFFAOYSA-M
XLogP2.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrakis(3-methylbutyl)azanium iodide?
The IUPAC name of tetrakis(3-methylbutyl)azanium iodide (CID 21541) is tetrakis(3-methylbutyl)azanium iodide.
What is the SMILES notation for tetrakis(3-methylbutyl)azanium iodide?
The canonical SMILES for tetrakis(3-methylbutyl)azanium iodide is CC(C)CC[N+](CCC(C)C)(CCC(C)C)CCC(C)C.[I-].
What is the InChIKey of tetrakis(3-methylbutyl)azanium iodide?
The InChIKey is BMKCBSPIAGPRBW-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H44N.HI/c1-17(2)9-13-21(14-10-18(3)4,15-11-19(5)6)16-12-20(7)8;/h17-20H,9-16H2,1-8H3;1H/q+1;/p-1.
What are the key properties of tetrakis(3-methylbutyl)azanium iodide?
tetrakis(3-methylbutyl)azanium iodide has a molecular weight of 425.48 g/mol, XLogP of 2.99, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(3-methylbutyl)azanium iodide is sourced from PubChem (CID 21541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).