carbanide;dichloro(ethylidene)ruthenium;1-[(3S)-2-methyl-2-azaspiro[4.4]non-7-en-3-yl]ethanone;1-[(2S)-1-methyl-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]ethanone

C28H48Cl2N2O2Ru-2 — CID 158635427

IUPACcarbanide;dichloro(ethylidene)ruthenium;1-[(3S)-2-methyl-2-azaspiro[4.4]non-7-en-3-yl]ethanone;1-[(2S)-1-methyl-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]ethanone
SMILESC=CCC1(CC=C)C[C@@H](C(C)=O)N(C)C1.CC(=O)[C@@H]1CC2(CC=CC2)CN1C.CC=[Ru](Cl)Cl.[CH3-].[CH3-]
InChIInChI=1S/C13H21NO.C11H17NO.C2H4.2CH3.2ClH.Ru/c1-5-7-13(8-6-2)9-12(11(3)15)14(4)10-13;1-9(13)10-7-11(8-12(10)2)5-3-4-6-11;1-2;;;;;/h5-6,12H,1-2,7-10H2,3-4H3;3-4,10H,5-8H2,1-2H3;1H,2H3;2*1H3;2*1H;/q;;;2*-1;;;+2/p-2/t12-;10-;;;;;;/m00....../s1
InChIKeyMRCFHHDVAKTTDW-KBYREYHASA-L
MW616.68 g/mol
LogP6.67
Rot. Bonds6

About carbanide;dichloro(ethylidene)ruthenium;1-[(3S)-2-methyl-2-azaspiro[4.4]non-7-en-3-yl]ethanone;1-[(2S)-1-methyl-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]ethanone

carbanide;dichloro(ethylidene)ruthenium;1-[(3S)-2-methyl-2-azaspiro[4.4]non-7-en-3-yl]ethanone;1-[(2S)-1-methyl-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]ethanone (PubChem CID 158635427) has the molecular formula C28H48Cl2N2O2Ru-2 and a molecular weight of 616.68 g/mol. Its IUPAC name is carbanide;dichloro(ethylidene)ruthenium;1-[(3S)-2-methyl-2-azaspiro[4.4]non-7-en-3-yl]ethanone;1-[(2S)-1-methyl-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Namecarbanide;dichloro(ethylidene)ruthenium;1-[(3S)-2-methyl-2-azaspiro[4.4]non-7-en-3-yl]ethanone;1-[(2S)-1-methyl-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]ethanone
PubChem CID158635427
Molecular FormulaC28H48Cl2N2O2Ru-2
Molecular Weight616.68 g/mol
Exact Mass616.21
IUPAC Namecarbanide;dichloro(ethylidene)ruthenium;1-[(3S)-2-methyl-2-azaspiro[4.4]non-7-en-3-yl]ethanone;1-[(2S)-1-methyl-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]ethanone
SMILESC=CCC1(CC=C)C[C@@H](C(C)=O)N(C)C1.CC(=O)[C@@H]1CC2(CC=CC2)CN1C.CC=[Ru](Cl)Cl.[CH3-].[CH3-]
InChIInChI=1S/C13H21NO.C11H17NO.C2H4.2CH3.2ClH.Ru/c1-5-7-13(8-6-2)9-12(11(3)15)14(4)10-13;1-9(13)10-7-11(8-12(10)2)5-3-4-6-11;1-2;;;;;/h5-6,12H,1-2,7-10H2,3-4H3;3-4,10H,5-8H2,1-2H3;1H,2H3;2*1H3;2*1H;/q;;;2*-1;;;+2/p-2/t12-;10-;;;;;;/m00....../s1
InChIKeyMRCFHHDVAKTTDW-KBYREYHASA-L
XLogP6.67
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.68
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-2-methyl-2-azaspiro[4.4]nonan-3-yl]ethanone
CID 177059693
ethane;1-[(7S)-2,2,6-trimethyl-6-azaspiro[3.4]octan-7-yl]ethanone
CID 143643613
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4,4-bis(prop-2-enyl)pyrrolidine-2-carboxylic acid
CID 175259856
molecular hydrogen;1-[(2S)-1,4,4-trimethylpyrrolidin-2-yl]ethanone
CID 177059296
(6S)-6-acetyl-5-azaspiro[2.4]heptane-5-carbaldehyde
CID 89263594
1-[(2S,4R)-4-ethenyl-1-methylpyrrolidin-2-yl]ethanone
CID 157025794
ethane;1-[(5S)-7-methyl-7-azadispiro[3.0.45.14]decan-8-yl]ethanone
CID 143738811
4-methyl-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 22917903
(3R)-8-[(2-carboxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95724104
methyl 2-[(1S,5R)-3-prop-2-enyl-3-bicyclo[3.2.0]heptanyl]acetate
CID 59065415
(213C)pent-4-en-2-one
CID 173180315
N-[(4-chlorophenyl)methyl]-N-cyclopropyl-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 56905288

Frequently Asked Questions

What is the IUPAC name of carbanide;dichloro(ethylidene)ruthenium;1-[(3S)-2-methyl-2-azaspiro[4.4]non-7-en-3-yl]ethanone;1-[(2S)-1-methyl-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]ethanone?
The IUPAC name of carbanide;dichloro(ethylidene)ruthenium;1-[(3S)-2-methyl-2-azaspiro[4.4]non-7-en-3-yl]ethanone;1-[(2S)-1-methyl-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]ethanone (CID 158635427) is carbanide;dichloro(ethylidene)ruthenium;1-[(3S)-2-methyl-2-azaspiro[4.4]non-7-en-3-yl]ethanone;1-[(2S)-1-methyl-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]ethanone.
What is the SMILES notation for carbanide;dichloro(ethylidene)ruthenium;1-[(3S)-2-methyl-2-azaspiro[4.4]non-7-en-3-yl]ethanone;1-[(2S)-1-methyl-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]ethanone?
The canonical SMILES for carbanide;dichloro(ethylidene)ruthenium;1-[(3S)-2-methyl-2-azaspiro[4.4]non-7-en-3-yl]ethanone;1-[(2S)-1-methyl-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]ethanone is C=CCC1(CC=C)C[C@@H](C(C)=O)N(C)C1.CC(=O)[C@@H]1CC2(CC=CC2)CN1C.CC=[Ru](Cl)Cl.[CH3-].[CH3-].
What is the InChIKey of carbanide;dichloro(ethylidene)ruthenium;1-[(3S)-2-methyl-2-azaspiro[4.4]non-7-en-3-yl]ethanone;1-[(2S)-1-methyl-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]ethanone?
The InChIKey is MRCFHHDVAKTTDW-KBYREYHASA-L. The full InChI is InChI=1S/C13H21NO.C11H17NO.C2H4.2CH3.2ClH.Ru/c1-5-7-13(8-6-2)9-12(11(3)15)14(4)10-13;1-9(13)10-7-11(8-12(10)2)5-3-4-6-11;1-2;;;;;/h5-6,12H,1-2,7-10H2,3-4H3;3-4,10H,5-8H2,1-2H3;1H,2H3;2*1H3;2*1H;/q;;;2*-1;;;+2/p-2/t12-;10-;;;;;;/m00....../s1.
What are the key properties of carbanide;dichloro(ethylidene)ruthenium;1-[(3S)-2-methyl-2-azaspiro[4.4]non-7-en-3-yl]ethanone;1-[(2S)-1-methyl-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]ethanone?
carbanide;dichloro(ethylidene)ruthenium;1-[(3S)-2-methyl-2-azaspiro[4.4]non-7-en-3-yl]ethanone;1-[(2S)-1-methyl-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]ethanone has a molecular weight of 616.68 g/mol, XLogP of 6.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;dichloro(ethylidene)ruthenium;1-[(3S)-2-methyl-2-azaspiro[4.4]non-7-en-3-yl]ethanone;1-[(2S)-1-methyl-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 158635427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).