hexadecyl-dimethyl-propan-2-ylazanium;styrene

C29H54N+ — CID 174526752

IUPAChexadecyl-dimethyl-propan-2-ylazanium;styrene
SMILESC=Cc1ccccc1.CCCCCCCCCCCCCCCC[N+](C)(C)C(C)C
InChIInChI=1S/C21H46N.C8H8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(4,5)21(2)3;1-2-8-6-4-3-5-7-8/h21H,6-20H2,1-5H3;2-7H,1H2/q+1;
InChIKeyFOZAPHSIQLHQJC-UHFFFAOYSA-N
MW416.76 g/mol
LogP9.28
Rot. Bonds17

About hexadecyl-dimethyl-propan-2-ylazanium;styrene

hexadecyl-dimethyl-propan-2-ylazanium;styrene (PubChem CID 174526752) has the molecular formula C29H54N+ and a molecular weight of 416.76 g/mol. Its IUPAC name is hexadecyl-dimethyl-propan-2-ylazanium;styrene.

Molecular Properties

Compound Namehexadecyl-dimethyl-propan-2-ylazanium;styrene
PubChem CID174526752
Molecular FormulaC29H54N+
Molecular Weight416.76 g/mol
Exact Mass416.43
IUPAC Namehexadecyl-dimethyl-propan-2-ylazanium;styrene
SMILESC=Cc1ccccc1.CCCCCCCCCCCCCCCC[N+](C)(C)C(C)C
InChIInChI=1S/C21H46N.C8H8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(4,5)21(2)3;1-2-8-6-4-3-5-7-8/h21H,6-20H2,1-5H3;2-7H,1H2/q+1;
InChIKeyFOZAPHSIQLHQJC-UHFFFAOYSA-N
XLogP9.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.76
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

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CID 162517722
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CID 90953854
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hept-1-ene;styrene
CID 163533806
hexadecyl-dimethyl-(1-phenylpropan-2-yl)azanium
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dimethyl-nonyl-(1-phenylpropan-2-yl)azanium
CID 67563494
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CID 174769082
ethane;styrene;tributyl(ethyl)azanium
CID 91367634
hexadecyl-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium
CID 102112051
N-pentylpentan-1-amine;styrene
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CID 159563872

Frequently Asked Questions

What is the IUPAC name of hexadecyl-dimethyl-propan-2-ylazanium;styrene?
The IUPAC name of hexadecyl-dimethyl-propan-2-ylazanium;styrene (CID 174526752) is hexadecyl-dimethyl-propan-2-ylazanium;styrene.
What is the SMILES notation for hexadecyl-dimethyl-propan-2-ylazanium;styrene?
The canonical SMILES for hexadecyl-dimethyl-propan-2-ylazanium;styrene is C=Cc1ccccc1.CCCCCCCCCCCCCCCC[N+](C)(C)C(C)C.
What is the InChIKey of hexadecyl-dimethyl-propan-2-ylazanium;styrene?
The InChIKey is FOZAPHSIQLHQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46N.C8H8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(4,5)21(2)3;1-2-8-6-4-3-5-7-8/h21H,6-20H2,1-5H3;2-7H,1H2/q+1;.
What are the key properties of hexadecyl-dimethyl-propan-2-ylazanium;styrene?
hexadecyl-dimethyl-propan-2-ylazanium;styrene has a molecular weight of 416.76 g/mol, XLogP of 9.28, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-dimethyl-propan-2-ylazanium;styrene is sourced from PubChem (CID 174526752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).