(7-amino-2-methyl-3-oxohept-1-en-4-yl)-dodecyl-methyl-prop-2-enylazanium

C24H47N2O+ — CID 174527147

IUPAC(7-amino-2-methyl-3-oxohept-1-en-4-yl)-dodecyl-methyl-prop-2-enylazanium
SMILESC=CC[N+](C)(CCCCCCCCCCCC)C(CCCN)C(=O)C(=C)C
InChIInChI=1S/C24H47N2O/c1-6-8-9-10-11-12-13-14-15-16-21-26(5,20-7-2)23(18-17-19-25)24(27)22(3)4/h7,23H,2-3,6,8-21,25H2,1,4-5H3/q+1
InChIKeyOUCLASWIFBIXGO-UHFFFAOYSA-N
MW379.65 g/mol
LogP5.79
Rot. Bonds19

About (7-amino-2-methyl-3-oxohept-1-en-4-yl)-dodecyl-methyl-prop-2-enylazanium

(7-amino-2-methyl-3-oxohept-1-en-4-yl)-dodecyl-methyl-prop-2-enylazanium (PubChem CID 174527147) has the molecular formula C24H47N2O+ and a molecular weight of 379.65 g/mol. Its IUPAC name is (7-amino-2-methyl-3-oxohept-1-en-4-yl)-dodecyl-methyl-prop-2-enylazanium.

Molecular Properties

Compound Name(7-amino-2-methyl-3-oxohept-1-en-4-yl)-dodecyl-methyl-prop-2-enylazanium
PubChem CID174527147
Molecular FormulaC24H47N2O+
Molecular Weight379.65 g/mol
Exact Mass379.37
IUPAC Name(7-amino-2-methyl-3-oxohept-1-en-4-yl)-dodecyl-methyl-prop-2-enylazanium
SMILESC=CC[N+](C)(CCCCCCCCCCCC)C(CCCN)C(=O)C(=C)C
InChIInChI=1S/C24H47N2O/c1-6-8-9-10-11-12-13-14-15-16-21-26(5,20-7-2)23(18-17-19-25)24(27)22(3)4/h7,23H,2-3,6,8-21,25H2,1,4-5H3/q+1
InChIKeyOUCLASWIFBIXGO-UHFFFAOYSA-N
XLogP5.79
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.65
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

[1,3-bis[didodecyl(tetradecyl)azaniumyl]-1,3-dioxopropan-2-yl]-methyl-bis(prop-2-enyl)azanium
CID 19843594
hexadecyl-dimethyl-prop-2-enoylazanium bromide
CID 175184486
(1-ethoxy-1-oxopentan-2-yl)-methyl-bis(prop-2-enyl)azanium
CID 101084854
carboxymethyl-bis(prop-2-enyl)-undecylazanium
CID 101084862
decane;2-methyl-4-nonyltetradec-1-en-3-one
CID 160597515
hexyl-dimethyl-prop-2-enylazanium
CID 123825197
hexadecyl-methyl-bis(prop-2-enyl)azanium
CID 639901
didodecyl-methyl-(1-prop-2-enoyloxydecan-3-yl)azanium
CID 175488386
(2S)-2,6-diaminohexanoate;trimethyl(octadecyl)azanium
CID 162716509
(2S)-2,6-diaminohexanoate;dodecyl(trimethyl)azanium
CID 171776239
hexadecan-1-amine;propan-2-one
CID 175396285
dodecan-1-amine;prop-2-enoic acid
CID 87328751

Frequently Asked Questions

What is the IUPAC name of (7-amino-2-methyl-3-oxohept-1-en-4-yl)-dodecyl-methyl-prop-2-enylazanium?
The IUPAC name of (7-amino-2-methyl-3-oxohept-1-en-4-yl)-dodecyl-methyl-prop-2-enylazanium (CID 174527147) is (7-amino-2-methyl-3-oxohept-1-en-4-yl)-dodecyl-methyl-prop-2-enylazanium.
What is the SMILES notation for (7-amino-2-methyl-3-oxohept-1-en-4-yl)-dodecyl-methyl-prop-2-enylazanium?
The canonical SMILES for (7-amino-2-methyl-3-oxohept-1-en-4-yl)-dodecyl-methyl-prop-2-enylazanium is C=CC[N+](C)(CCCCCCCCCCCC)C(CCCN)C(=O)C(=C)C.
What is the InChIKey of (7-amino-2-methyl-3-oxohept-1-en-4-yl)-dodecyl-methyl-prop-2-enylazanium?
The InChIKey is OUCLASWIFBIXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47N2O/c1-6-8-9-10-11-12-13-14-15-16-21-26(5,20-7-2)23(18-17-19-25)24(27)22(3)4/h7,23H,2-3,6,8-21,25H2,1,4-5H3/q+1.
What are the key properties of (7-amino-2-methyl-3-oxohept-1-en-4-yl)-dodecyl-methyl-prop-2-enylazanium?
(7-amino-2-methyl-3-oxohept-1-en-4-yl)-dodecyl-methyl-prop-2-enylazanium has a molecular weight of 379.65 g/mol, XLogP of 5.79, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-amino-2-methyl-3-oxohept-1-en-4-yl)-dodecyl-methyl-prop-2-enylazanium is sourced from PubChem (CID 174527147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).