2-[methyl-[2-[methyl-[3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropyl]amino]ethyl]amino]ethanone;ruthenium(1+)

C16H27N2O2Ru — CID 171071118

IUPAC2-[methyl-[2-[methyl-[3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropyl]amino]ethyl]amino]ethanone;ruthenium(1+)
SMILESC=C(C)/C=C\C(=C)OCCCN(C)CCN(C)C[C-]=O.[Ru+]
InChIInChI=1S/C16H27N2O2.Ru/c1-15(2)7-8-16(3)20-14-6-9-17(4)10-11-18(5)12-13-19;/h7-8H,1,3,6,9-12,14H2,2,4-5H3;/q-1;+1/b8-7-;
InChIKeyKTOZCIMOOIHMRU-CFYXSCKTSA-N
MW380.47 g/mol
LogP2.01
Rot. Bonds12

About 2-[methyl-[2-[methyl-[3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropyl]amino]ethyl]amino]ethanone;ruthenium(1+)

2-[methyl-[2-[methyl-[3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropyl]amino]ethyl]amino]ethanone;ruthenium(1+) (PubChem CID 171071118) has the molecular formula C16H27N2O2Ru and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-[methyl-[2-[methyl-[3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropyl]amino]ethyl]amino]ethanone;ruthenium(1+).

Molecular Properties

Compound Name2-[methyl-[2-[methyl-[3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropyl]amino]ethyl]amino]ethanone;ruthenium(1+)
PubChem CID171071118
Molecular FormulaC16H27N2O2Ru
Molecular Weight380.47 g/mol
Exact Mass381.11
IUPAC Name2-[methyl-[2-[methyl-[3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropyl]amino]ethyl]amino]ethanone;ruthenium(1+)
SMILESC=C(C)/C=C\C(=C)OCCCN(C)CCN(C)C[C-]=O.[Ru+]
InChIInChI=1S/C16H27N2O2.Ru/c1-15(2)7-8-16(3)20-14-6-9-17(4)10-11-18(5)12-13-19;/h7-8H,1,3,6,9-12,14H2,2,4-5H3;/q-1;+1/b8-7-;
InChIKeyKTOZCIMOOIHMRU-CFYXSCKTSA-N
XLogP2.01
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[methyl-[2-[methyl-[3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropyl]amino]ethyl]amino]ethanone;ruthenium(1+) with MolForge

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Related Compounds

ethane;3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropan-1-ol
CID 153333983
(3Z)-2-methyl-5-(3,3,3-trifluoropropoxy)hexa-1,3,5-triene
CID 143559913
3-[3-aminopropyl(methyl)amino]propyl carbamate
CID 155026882
3-[3-chloropropyl(methyl)amino]propyl carbamate
CID 151629200
3-[(3Z)-penta-1,3-dien-2-yl]oxypropan-1-ol
CID 177319356
(3Z)-2-(3-fluoropropoxy)-5-methylidene-6-(2-methylpropoxy)hepta-1,3-diene
CID 144978960
ethane;(3Z)-2-methoxy-5-methylhexa-1,3,5-triene
CID 144626557
4-buta-1,3-dien-2-yloxybutyl acetate
CID 89122366
2,9-dimethyl-5,6-dimethylidenedeca-1,3,7,9-tetraene
CID 123828527
bis[3-[hexadecyl(methyl)amino]propyl] benzene-1,4-dicarboxylate
CID 139953179
(3Z)-2-butoxyhexa-1,3,5-triene
CID 142368588
3-[methyl(3-phosphonooxypropyl)amino]propyl dihydrogen phosphate
CID 58601805

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-[methyl-[3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropyl]amino]ethyl]amino]ethanone;ruthenium(1+)?
The IUPAC name of 2-[methyl-[2-[methyl-[3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropyl]amino]ethyl]amino]ethanone;ruthenium(1+) (CID 171071118) is 2-[methyl-[2-[methyl-[3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropyl]amino]ethyl]amino]ethanone;ruthenium(1+).
What is the SMILES notation for 2-[methyl-[2-[methyl-[3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropyl]amino]ethyl]amino]ethanone;ruthenium(1+)?
The canonical SMILES for 2-[methyl-[2-[methyl-[3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropyl]amino]ethyl]amino]ethanone;ruthenium(1+) is C=C(C)/C=C\C(=C)OCCCN(C)CCN(C)C[C-]=O.[Ru+].
What is the InChIKey of 2-[methyl-[2-[methyl-[3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropyl]amino]ethyl]amino]ethanone;ruthenium(1+)?
The InChIKey is KTOZCIMOOIHMRU-CFYXSCKTSA-N. The full InChI is InChI=1S/C16H27N2O2.Ru/c1-15(2)7-8-16(3)20-14-6-9-17(4)10-11-18(5)12-13-19;/h7-8H,1,3,6,9-12,14H2,2,4-5H3;/q-1;+1/b8-7-;.
What are the key properties of 2-[methyl-[2-[methyl-[3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropyl]amino]ethyl]amino]ethanone;ruthenium(1+)?
2-[methyl-[2-[methyl-[3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropyl]amino]ethyl]amino]ethanone;ruthenium(1+) has a molecular weight of 380.47 g/mol, XLogP of 2.01, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-[methyl-[3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropyl]amino]ethyl]amino]ethanone;ruthenium(1+) is sourced from PubChem (CID 171071118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).