3-carboxypropyl-dimethyl-(9-prop-2-enoyloxynonyl)azanium

C18H34NO4+ — CID 118143336

IUPAC3-carboxypropyl-dimethyl-(9-prop-2-enoyloxynonyl)azanium
SMILESC=CC(=O)OCCCCCCCCC[N+](C)(C)CCCC(=O)O
InChIInChI=1S/C18H33NO4/c1-4-18(22)23-16-11-9-7-5-6-8-10-14-19(2,3)15-12-13-17(20)21/h4H,1,5-16H2,2-3H3/p+1
InChIKeyZRFATZOZVLCPKT-UHFFFAOYSA-O
MW328.47 g/mol
LogP3.39
Rot. Bonds15

About 3-carboxypropyl-dimethyl-(9-prop-2-enoyloxynonyl)azanium

3-carboxypropyl-dimethyl-(9-prop-2-enoyloxynonyl)azanium (PubChem CID 118143336) has the molecular formula C18H34NO4+ and a molecular weight of 328.47 g/mol. Its IUPAC name is 3-carboxypropyl-dimethyl-(9-prop-2-enoyloxynonyl)azanium.

Molecular Properties

Compound Name3-carboxypropyl-dimethyl-(9-prop-2-enoyloxynonyl)azanium
PubChem CID118143336
Molecular FormulaC18H34NO4+
Molecular Weight328.47 g/mol
Exact Mass328.25
IUPAC Name3-carboxypropyl-dimethyl-(9-prop-2-enoyloxynonyl)azanium
SMILESC=CC(=O)OCCCCCCCCC[N+](C)(C)CCCC(=O)O
InChIInChI=1S/C18H33NO4/c1-4-18(22)23-16-11-9-7-5-6-8-10-14-19(2,3)15-12-13-17(20)21/h4H,1,5-16H2,2-3H3/p+1
InChIKeyZRFATZOZVLCPKT-UHFFFAOYSA-O
XLogP3.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

9-carboxynonyl-dimethyl-(3-prop-2-enoyloxypropyl)azanium
CID 118143748
dodecyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium
CID 139894448
carboxymethyl-dimethyl-(3-prop-2-enoyloxypropyl)azanium
CID 135274057
trimethyl(8-prop-2-enoyloxyoctyl)azanium
CID 10060306
dimethyl-(3-prop-2-enoyloxypropyl)-(7-sulfoheptyl)azanium
CID 118143331
3-[dimethyl(6-prop-2-enoyloxyhexyl)azaniumyl]propane-1-sulfonate
CID 118143563
decyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium
CID 45270101
dimethyl-[3-(2-oxobutanoyloxy)propyl]-(2-prop-2-enoyloxyethyl)azanium
CID 57154510
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
diethyl-methyl-(4-prop-2-enoyloxybutyl)azanium
CID 54323618
2-[dimethyl(3-prop-2-enoyloxypropyl)azaniumyl]acetate
CID 135274056

Frequently Asked Questions

What is the IUPAC name of 3-carboxypropyl-dimethyl-(9-prop-2-enoyloxynonyl)azanium?
The IUPAC name of 3-carboxypropyl-dimethyl-(9-prop-2-enoyloxynonyl)azanium (CID 118143336) is 3-carboxypropyl-dimethyl-(9-prop-2-enoyloxynonyl)azanium.
What is the SMILES notation for 3-carboxypropyl-dimethyl-(9-prop-2-enoyloxynonyl)azanium?
The canonical SMILES for 3-carboxypropyl-dimethyl-(9-prop-2-enoyloxynonyl)azanium is C=CC(=O)OCCCCCCCCC[N+](C)(C)CCCC(=O)O.
What is the InChIKey of 3-carboxypropyl-dimethyl-(9-prop-2-enoyloxynonyl)azanium?
The InChIKey is ZRFATZOZVLCPKT-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H33NO4/c1-4-18(22)23-16-11-9-7-5-6-8-10-14-19(2,3)15-12-13-17(20)21/h4H,1,5-16H2,2-3H3/p+1.
What are the key properties of 3-carboxypropyl-dimethyl-(9-prop-2-enoyloxynonyl)azanium?
3-carboxypropyl-dimethyl-(9-prop-2-enoyloxynonyl)azanium has a molecular weight of 328.47 g/mol, XLogP of 3.39, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxypropyl-dimethyl-(9-prop-2-enoyloxynonyl)azanium is sourced from PubChem (CID 118143336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).