tert-butyl 1-[(3Z,5Z,7E)-6-cyano-7-(dimethylaminomethylideneamino)-5-methoxynona-3,5,7-trien-4-yl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate

C23H36N5O3+ — CID 171095384

IUPACtert-butyl 1-[(3Z,5Z,7E)-6-cyano-7-(dimethylaminomethylideneamino)-5-methoxynona-3,5,7-trien-4-yl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate
SMILESC/C=C(/N=C/N(C)C)C(\C#N)=C(OC)/C(=C/CC)[N+]1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H36N5O3/c1-9-11-20(21(30-8)18(16-24)19(10-2)25-17-26(6)7)27-12-14-28(15-13-27)22(29)31-23(3,4)5/h10-12,17H,9,13-15H2,1-8H3/q+1/b19-10+,20-11-,21-18+,25-17+
InChIKeyPCOMKKQXGWCNKK-DZTHOXNSSA-N
MW430.57 g/mol
LogP3.53
Rot. Bonds7

About tert-butyl 1-[(3Z,5Z,7E)-6-cyano-7-(dimethylaminomethylideneamino)-5-methoxynona-3,5,7-trien-4-yl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate

tert-butyl 1-[(3Z,5Z,7E)-6-cyano-7-(dimethylaminomethylideneamino)-5-methoxynona-3,5,7-trien-4-yl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate (PubChem CID 171095384) has the molecular formula C23H36N5O3+ and a molecular weight of 430.57 g/mol. Its IUPAC name is tert-butyl 1-[(3Z,5Z,7E)-6-cyano-7-(dimethylaminomethylideneamino)-5-methoxynona-3,5,7-trien-4-yl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(3Z,5Z,7E)-6-cyano-7-(dimethylaminomethylideneamino)-5-methoxynona-3,5,7-trien-4-yl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate
PubChem CID171095384
Molecular FormulaC23H36N5O3+
Molecular Weight430.57 g/mol
Exact Mass430.28
IUPAC Nametert-butyl 1-[(3Z,5Z,7E)-6-cyano-7-(dimethylaminomethylideneamino)-5-methoxynona-3,5,7-trien-4-yl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate
SMILESC/C=C(/N=C/N(C)C)C(\C#N)=C(OC)/C(=C/CC)[N+]1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H36N5O3/c1-9-11-20(21(30-8)18(16-24)19(10-2)25-17-26(6)7)27-12-14-28(15-13-27)22(29)31-23(3,4)5/h10-12,17H,9,13-15H2,1-8H3/q+1/b19-10+,20-11-,21-18+,25-17+
InChIKeyPCOMKKQXGWCNKK-DZTHOXNSSA-N
XLogP3.53
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(3Z,5Z,7E)-6-cyano-7-(dimethylaminomethylideneamino)-5-methoxynona-3,5,7-trien-4-yl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate?
The IUPAC name of tert-butyl 1-[(3Z,5Z,7E)-6-cyano-7-(dimethylaminomethylideneamino)-5-methoxynona-3,5,7-trien-4-yl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate (CID 171095384) is tert-butyl 1-[(3Z,5Z,7E)-6-cyano-7-(dimethylaminomethylideneamino)-5-methoxynona-3,5,7-trien-4-yl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[(3Z,5Z,7E)-6-cyano-7-(dimethylaminomethylideneamino)-5-methoxynona-3,5,7-trien-4-yl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate?
The canonical SMILES for tert-butyl 1-[(3Z,5Z,7E)-6-cyano-7-(dimethylaminomethylideneamino)-5-methoxynona-3,5,7-trien-4-yl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate is C/C=C(/N=C/N(C)C)C(\C#N)=C(OC)/C(=C/CC)[N+]1=CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 1-[(3Z,5Z,7E)-6-cyano-7-(dimethylaminomethylideneamino)-5-methoxynona-3,5,7-trien-4-yl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate?
The InChIKey is PCOMKKQXGWCNKK-DZTHOXNSSA-N. The full InChI is InChI=1S/C23H36N5O3/c1-9-11-20(21(30-8)18(16-24)19(10-2)25-17-26(6)7)27-12-14-28(15-13-27)22(29)31-23(3,4)5/h10-12,17H,9,13-15H2,1-8H3/q+1/b19-10+,20-11-,21-18+,25-17+.
What are the key properties of tert-butyl 1-[(3Z,5Z,7E)-6-cyano-7-(dimethylaminomethylideneamino)-5-methoxynona-3,5,7-trien-4-yl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate?
tert-butyl 1-[(3Z,5Z,7E)-6-cyano-7-(dimethylaminomethylideneamino)-5-methoxynona-3,5,7-trien-4-yl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate has a molecular weight of 430.57 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(3Z,5Z,7E)-6-cyano-7-(dimethylaminomethylideneamino)-5-methoxynona-3,5,7-trien-4-yl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate is sourced from PubChem (CID 171095384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).