butyl-dodecyl-methyl-(1-prop-2-enoyloxydecan-3-yl)azanium

C30H60NO2+ — CID 175488333

IUPACbutyl-dodecyl-methyl-(1-prop-2-enoyloxydecan-3-yl)azanium
SMILESC=CC(=O)OCCC(CCCCCCC)[N+](C)(CCCC)CCCCCCCCCCCC
InChIInChI=1S/C30H60NO2/c1-6-10-13-15-16-17-18-19-21-23-27-31(5,26-12-8-3)29(24-22-20-14-11-7-2)25-28-33-30(32)9-4/h9,29H,4,6-8,10-28H2,1-3,5H3/q+1
InChIKeyUVRXUJGMKQKFMN-UHFFFAOYSA-N
MW466.82 g/mol
LogP9.00
Rot. Bonds25

About butyl-dodecyl-methyl-(1-prop-2-enoyloxydecan-3-yl)azanium

butyl-dodecyl-methyl-(1-prop-2-enoyloxydecan-3-yl)azanium (PubChem CID 175488333) has the molecular formula C30H60NO2+ and a molecular weight of 466.82 g/mol. Its IUPAC name is butyl-dodecyl-methyl-(1-prop-2-enoyloxydecan-3-yl)azanium.

Molecular Properties

Compound Namebutyl-dodecyl-methyl-(1-prop-2-enoyloxydecan-3-yl)azanium
PubChem CID175488333
Molecular FormulaC30H60NO2+
Molecular Weight466.82 g/mol
Exact Mass466.46
IUPAC Namebutyl-dodecyl-methyl-(1-prop-2-enoyloxydecan-3-yl)azanium
SMILESC=CC(=O)OCCC(CCCCCCC)[N+](C)(CCCC)CCCCCCCCCCCC
InChIInChI=1S/C30H60NO2/c1-6-10-13-15-16-17-18-19-21-23-27-31(5,26-12-8-3)29(24-22-20-14-11-7-2)25-28-33-30(32)9-4/h9,29H,4,6-8,10-28H2,1-3,5H3/q+1
InChIKeyUVRXUJGMKQKFMN-UHFFFAOYSA-N
XLogP9.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.82
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

didodecyl-methyl-(1-prop-2-enoyloxydecan-3-yl)azanium
CID 175488386
dodecyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium
CID 139894448
decyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium
CID 45270101
3-hydroxyheptadecyl prop-2-enoate
CID 89438234
dimethyl-octadecan-2-yl-(2-prop-2-enoyloxyethyl)azanium
CID 156705061
dodecyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium
CID 141141400
methyl-di(nonyl)-(2-prop-2-enoyloxyethyl)azanium iodide
CID 164853911
3-hexylnonyl prop-2-enoate;4-nonyltridecyl prop-2-enoate;4-octyltridecyl prop-2-enoate;3-pentyldecyl prop-2-enoate
CID 159209362
heptatriacontan-19-yl-methyl-dioctadecylazanium
CID 174891998
pentatriacontyl prop-2-enoate
CID 141309454
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650

Frequently Asked Questions

What is the IUPAC name of butyl-dodecyl-methyl-(1-prop-2-enoyloxydecan-3-yl)azanium?
The IUPAC name of butyl-dodecyl-methyl-(1-prop-2-enoyloxydecan-3-yl)azanium (CID 175488333) is butyl-dodecyl-methyl-(1-prop-2-enoyloxydecan-3-yl)azanium.
What is the SMILES notation for butyl-dodecyl-methyl-(1-prop-2-enoyloxydecan-3-yl)azanium?
The canonical SMILES for butyl-dodecyl-methyl-(1-prop-2-enoyloxydecan-3-yl)azanium is C=CC(=O)OCCC(CCCCCCC)[N+](C)(CCCC)CCCCCCCCCCCC.
What is the InChIKey of butyl-dodecyl-methyl-(1-prop-2-enoyloxydecan-3-yl)azanium?
The InChIKey is UVRXUJGMKQKFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60NO2/c1-6-10-13-15-16-17-18-19-21-23-27-31(5,26-12-8-3)29(24-22-20-14-11-7-2)25-28-33-30(32)9-4/h9,29H,4,6-8,10-28H2,1-3,5H3/q+1.
What are the key properties of butyl-dodecyl-methyl-(1-prop-2-enoyloxydecan-3-yl)azanium?
butyl-dodecyl-methyl-(1-prop-2-enoyloxydecan-3-yl)azanium has a molecular weight of 466.82 g/mol, XLogP of 9.00, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-dodecyl-methyl-(1-prop-2-enoyloxydecan-3-yl)azanium is sourced from PubChem (CID 175488333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).