(2-dodecylphenyl)methyl-methyl-bis(prop-2-enyl)azanium chloride

C26H44ClN — CID 88634664

IUPAC(2-dodecylphenyl)methyl-methyl-bis(prop-2-enyl)azanium chloride
SMILESC=CC[N+](C)(CC=C)Cc1ccccc1CCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C26H44N.ClH/c1-5-8-9-10-11-12-13-14-15-16-19-25-20-17-18-21-26(25)24-27(4,22-6-2)23-7-3;/h6-7,17-18,20-21H,2-3,5,8-16,19,22-24H2,1,4H3;1H/q+1;/p-1
InChIKeyIATGNSSFIITBLP-UHFFFAOYSA-M
MW406.10 g/mol
LogP4.47
Rot. Bonds17

About (2-dodecylphenyl)methyl-methyl-bis(prop-2-enyl)azanium chloride

(2-dodecylphenyl)methyl-methyl-bis(prop-2-enyl)azanium chloride (PubChem CID 88634664) has the molecular formula C26H44ClN and a molecular weight of 406.10 g/mol. Its IUPAC name is (2-dodecylphenyl)methyl-methyl-bis(prop-2-enyl)azanium chloride.

Molecular Properties

Compound Name(2-dodecylphenyl)methyl-methyl-bis(prop-2-enyl)azanium chloride
PubChem CID88634664
Molecular FormulaC26H44ClN
Molecular Weight406.10 g/mol
Exact Mass405.32
IUPAC Name(2-dodecylphenyl)methyl-methyl-bis(prop-2-enyl)azanium chloride
SMILESC=CC[N+](C)(CC=C)Cc1ccccc1CCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C26H44N.ClH/c1-5-8-9-10-11-12-13-14-15-16-19-25-20-17-18-21-26(25)24-27(4,22-6-2)23-7-3;/h6-7,17-18,20-21H,2-3,5,8-16,19,22-24H2,1,4H3;1H/q+1;/p-1
InChIKeyIATGNSSFIITBLP-UHFFFAOYSA-M
XLogP4.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.10
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
1,2-dihexylbenzene;hydrate
CID 172833093
dodecyl-methyl-(2-phenylethyl)-prop-2-enylazanium
CID 174758443
1-butyl-2-prop-2-enylbenzene
CID 18786435
1-ethyl-2-henicosylbenzene
CID 141174443
trimethyl-(2-octadecylphenyl)azanium chloride
CID 175314570
1,3-didecyl-2-ethenylbenzene
CID 10572118
1,2-didecylbenzene;phosphonous acid
CID 70526437

Frequently Asked Questions

What is the IUPAC name of (2-dodecylphenyl)methyl-methyl-bis(prop-2-enyl)azanium chloride?
The IUPAC name of (2-dodecylphenyl)methyl-methyl-bis(prop-2-enyl)azanium chloride (CID 88634664) is (2-dodecylphenyl)methyl-methyl-bis(prop-2-enyl)azanium chloride.
What is the SMILES notation for (2-dodecylphenyl)methyl-methyl-bis(prop-2-enyl)azanium chloride?
The canonical SMILES for (2-dodecylphenyl)methyl-methyl-bis(prop-2-enyl)azanium chloride is C=CC[N+](C)(CC=C)Cc1ccccc1CCCCCCCCCCCC.[Cl-].
What is the InChIKey of (2-dodecylphenyl)methyl-methyl-bis(prop-2-enyl)azanium chloride?
The InChIKey is IATGNSSFIITBLP-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H44N.ClH/c1-5-8-9-10-11-12-13-14-15-16-19-25-20-17-18-21-26(25)24-27(4,22-6-2)23-7-3;/h6-7,17-18,20-21H,2-3,5,8-16,19,22-24H2,1,4H3;1H/q+1;/p-1.
What are the key properties of (2-dodecylphenyl)methyl-methyl-bis(prop-2-enyl)azanium chloride?
(2-dodecylphenyl)methyl-methyl-bis(prop-2-enyl)azanium chloride has a molecular weight of 406.10 g/mol, XLogP of 4.47, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2-dodecylphenyl)methyl-methyl-bis(prop-2-enyl)azanium chloride is sourced from PubChem (CID 88634664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).