triazanium;(2E,4Z,8E,10E,14Z,18Z,20Z)-20-(carboxylatomethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioate

C28H47N3O7 — CID 175675794

IUPACtriazanium;(2E,4Z,8E,10E,14Z,18Z,20Z)-20-(carboxylatomethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioate
SMILESCOC(C/C=C/C=C/CC/C=C\CC(C)/C=C\C(=C/C(=O)[O-])CC(=O)[O-])/C(C)=C\C=C(/C)C(=O)[O-].[NH4+].[NH4+].[NH4+]
InChIInChI=1S/C28H38O7.3H3N/c1-21(15-18-24(19-26(29)30)20-27(31)32)13-11-9-7-5-6-8-10-12-14-25(35-4)22(2)16-17-23(3)28(33)34;;;/h6,8-12,15-19,21,25H,5,7,13-14,20H2,1-4H3,(H,29,30)(H,31,32)(H,33,34);3*1H3/b8-6+,11-9-,12-10+,18-15-,22-16-,23-17+,24-19+;;;
InChIKeyWOAWKQQXQSOKNY-LUCDUZENSA-N
MW537.70 g/mol
LogP3.01
Rot. Bonds17

About triazanium;(2E,4Z,8E,10E,14Z,18Z,20Z)-20-(carboxylatomethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioate

triazanium;(2E,4Z,8E,10E,14Z,18Z,20Z)-20-(carboxylatomethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioate (PubChem CID 175675794) has the molecular formula C28H47N3O7 and a molecular weight of 537.70 g/mol. Its IUPAC name is triazanium;(2E,4Z,8E,10E,14Z,18Z,20Z)-20-(carboxylatomethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioate.

Molecular Properties

Compound Nametriazanium;(2E,4Z,8E,10E,14Z,18Z,20Z)-20-(carboxylatomethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioate
PubChem CID175675794
Molecular FormulaC28H47N3O7
Molecular Weight537.70 g/mol
Exact Mass537.34
IUPAC Nametriazanium;(2E,4Z,8E,10E,14Z,18Z,20Z)-20-(carboxylatomethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioate
SMILESCOC(C/C=C/C=C/CC/C=C\CC(C)/C=C\C(=C/C(=O)[O-])CC(=O)[O-])/C(C)=C\C=C(/C)C(=O)[O-].[NH4+].[NH4+].[NH4+]
InChIInChI=1S/C28H38O7.3H3N/c1-21(15-18-24(19-26(29)30)20-27(31)32)13-11-9-7-5-6-8-10-12-14-25(35-4)22(2)16-17-23(3)28(33)34;;;/h6,8-12,15-19,21,25H,5,7,13-14,20H2,1-4H3,(H,29,30)(H,31,32)(H,33,34);3*1H3/b8-6+,11-9-,12-10+,18-15-,22-16-,23-17+,24-19+;;;
InChIKeyWOAWKQQXQSOKNY-LUCDUZENSA-N
XLogP3.01
TPSA239.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.70
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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': 'polyene', 'substructure': 'N/A'}

Analyze triazanium;(2E,4Z,8E,10E,14Z,18Z,20Z)-20-(carboxylatomethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioate with MolForge

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Related Compounds

azane;(6R,17S)-20-(carboxymethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioic acid
CID 171319445
(3Z,4E,6S,8E,12E,14Z,17R,18Z)-3-ethylidene-17-methoxy-6,18,21-trimethyldocosa-4,8,12,14,18,20-hexaenoic acid
CID 16760134
(2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-6-methoxy-2,5,17-trimethyl-20-(2-oxoethyl)docosa-2,4,8,10,14,18,20-heptaenedioic acid
CID 11511137
tert-butyl (2E,4E,6R,8Z)-9-iodo-6-methoxy-2,5-dimethylnona-2,4,8-trienoate
CID 101488281
(E)-2-methoxy-7-methyloct-4-enoic acid
CID 14570358
methyl (2E,4E,8E,10E,14S)-7-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate
CID 10645825
sodium 6-methoxy-2,5-dimethyl-6-oxohexa-2,4-dienoate
CID 174385206
(2E,4E,7S,8E,10E,14S)-8,14-dimethyl-7-triethylsilyloxyhexadeca-2,4,8,10-tetraenoic acid
CID 15297449
(2E,4E,6R,8Z,10E,12R)-N-methoxy-N,6,12-trimethyltetradeca-2,4,8,10-tetraenamide
CID 158828106
(6Z,8Z)-2,11-dimethyldodeca-2,6,8-triene
CID 165392440
bis(antimony(3+));tris((Z)-2-methylbut-2-enedioate)
CID 160759783
methyl 2,7,11-trimethyldodeca-2,4,10-trienoate
CID 54097352

Frequently Asked Questions

What is the IUPAC name of triazanium;(2E,4Z,8E,10E,14Z,18Z,20Z)-20-(carboxylatomethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioate?
The IUPAC name of triazanium;(2E,4Z,8E,10E,14Z,18Z,20Z)-20-(carboxylatomethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioate (CID 175675794) is triazanium;(2E,4Z,8E,10E,14Z,18Z,20Z)-20-(carboxylatomethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioate.
What is the SMILES notation for triazanium;(2E,4Z,8E,10E,14Z,18Z,20Z)-20-(carboxylatomethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioate?
The canonical SMILES for triazanium;(2E,4Z,8E,10E,14Z,18Z,20Z)-20-(carboxylatomethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioate is COC(C/C=C/C=C/CC/C=C\CC(C)/C=C\C(=C/C(=O)[O-])CC(=O)[O-])/C(C)=C\C=C(/C)C(=O)[O-].[NH4+].[NH4+].[NH4+].
What is the InChIKey of triazanium;(2E,4Z,8E,10E,14Z,18Z,20Z)-20-(carboxylatomethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioate?
The InChIKey is WOAWKQQXQSOKNY-LUCDUZENSA-N. The full InChI is InChI=1S/C28H38O7.3H3N/c1-21(15-18-24(19-26(29)30)20-27(31)32)13-11-9-7-5-6-8-10-12-14-25(35-4)22(2)16-17-23(3)28(33)34;;;/h6,8-12,15-19,21,25H,5,7,13-14,20H2,1-4H3,(H,29,30)(H,31,32)(H,33,34);3*1H3/b8-6+,11-9-,12-10+,18-15-,22-16-,23-17+,24-19+;;;.
What are the key properties of triazanium;(2E,4Z,8E,10E,14Z,18Z,20Z)-20-(carboxylatomethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioate?
triazanium;(2E,4Z,8E,10E,14Z,18Z,20Z)-20-(carboxylatomethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioate has a molecular weight of 537.70 g/mol, XLogP of 3.01, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triazanium;(2E,4Z,8E,10E,14Z,18Z,20Z)-20-(carboxylatomethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioate is sourced from PubChem (CID 175675794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).