acetylene;N-[1-(dimethylamino)-3-[[(9E)-10-methyl-2-methylidene-3,4,5,8-tetrahydro-1H-cycloocta[b]pyridin-9-yl]methylamino]but-3-en-2-ylidene]-N'-methylmethanimidamide;ethane;(2E,3Z)-N-ethenyl-2-ethylidene-6-methyl-5-methylidenehepta-3,6-dien-1-amine

C39H60N6 — CID 143344610

IUPACacetylene;N-[1-(dimethylamino)-3-[[(9E)-10-methyl-2-methylidene-3,4,5,8-tetrahydro-1H-cycloocta[b]pyridin-9-yl]methylamino]but-3-en-2-ylidene]-N'-methylmethanimidamide;ethane;(2E,3Z)-N-ethenyl-2-ethylidene-6-methyl-5-methylidenehepta-3,6-dien-1-amine
SMILESC#C.C=C1CCC2=C(N1)/C(C)=C(/CNC(=C)/C(CN(C)C)=N\C=N\C)CC=CC2.C=CNCC(/C=C\C(=C)C(=C)C)=C/C.CC
InChIInChI=1S/C22H33N5.C13H19N.C2H6.C2H2/c1-16-11-12-19-9-7-8-10-20(17(2)22(19)26-16)13-24-18(3)21(14-27(5)6)25-15-23-4;1-6-13(10-14-7-2)9-8-12(5)11(3)4;2*1-2/h7-8,15,24,26H,1,3,9-14H2,2,4-6H3;6-9,14H,2-3,5,10H2,1,4H3;1-2H3;1-2H/b8-7?,20-17+,23-15+,25-21-;9-8-,13-6+;;
InChIKeyGBRSIODBNJSXRN-MPHXJTNGSA-N
MW612.95 g/mol
LogP8.20
Rot. Bonds13

About acetylene;N-[1-(dimethylamino)-3-[[(9E)-10-methyl-2-methylidene-3,4,5,8-tetrahydro-1H-cycloocta[b]pyridin-9-yl]methylamino]but-3-en-2-ylidene]-N'-methylmethanimidamide;ethane;(2E,3Z)-N-ethenyl-2-ethylidene-6-methyl-5-methylidenehepta-3,6-dien-1-amine

acetylene;N-[1-(dimethylamino)-3-[[(9E)-10-methyl-2-methylidene-3,4,5,8-tetrahydro-1H-cycloocta[b]pyridin-9-yl]methylamino]but-3-en-2-ylidene]-N'-methylmethanimidamide;ethane;(2E,3Z)-N-ethenyl-2-ethylidene-6-methyl-5-methylidenehepta-3,6-dien-1-amine (PubChem CID 143344610) has the molecular formula C39H60N6 and a molecular weight of 612.95 g/mol. Its IUPAC name is acetylene;N-[1-(dimethylamino)-3-[[(9E)-10-methyl-2-methylidene-3,4,5,8-tetrahydro-1H-cycloocta[b]pyridin-9-yl]methylamino]but-3-en-2-ylidene]-N'-methylmethanimidamide;ethane;(2E,3Z)-N-ethenyl-2-ethylidene-6-methyl-5-methylidenehepta-3,6-dien-1-amine.

Molecular Properties

Compound Nameacetylene;N-[1-(dimethylamino)-3-[[(9E)-10-methyl-2-methylidene-3,4,5,8-tetrahydro-1H-cycloocta[b]pyridin-9-yl]methylamino]but-3-en-2-ylidene]-N'-methylmethanimidamide;ethane;(2E,3Z)-N-ethenyl-2-ethylidene-6-methyl-5-methylidenehepta-3,6-dien-1-amine
PubChem CID143344610
Molecular FormulaC39H60N6
Molecular Weight612.95 g/mol
Exact Mass612.49
IUPAC Nameacetylene;N-[1-(dimethylamino)-3-[[(9E)-10-methyl-2-methylidene-3,4,5,8-tetrahydro-1H-cycloocta[b]pyridin-9-yl]methylamino]but-3-en-2-ylidene]-N'-methylmethanimidamide;ethane;(2E,3Z)-N-ethenyl-2-ethylidene-6-methyl-5-methylidenehepta-3,6-dien-1-amine
SMILESC#C.C=C1CCC2=C(N1)/C(C)=C(/CNC(=C)/C(CN(C)C)=N\C=N\C)CC=CC2.C=CNCC(/C=C\C(=C)C(=C)C)=C/C.CC
InChIInChI=1S/C22H33N5.C13H19N.C2H6.C2H2/c1-16-11-12-19-9-7-8-10-20(17(2)22(19)26-16)13-24-18(3)21(14-27(5)6)25-15-23-4;1-6-13(10-14-7-2)9-8-12(5)11(3)4;2*1-2/h7-8,15,24,26H,1,3,9-14H2,2,4-6H3;6-9,14H,2-3,5,10H2,1,4H3;1-2H3;1-2H/b8-7?,20-17+,23-15+,25-21-;9-8-,13-6+;;
InChIKeyGBRSIODBNJSXRN-MPHXJTNGSA-N
XLogP8.20
TPSA64.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.95
LogP ≤ 58.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;N-[1-(dimethylamino)-3-[[(9E)-10-methyl-2-methylidene-3,4,5,8-tetrahydro-1H-cycloocta[b]pyridin-9-yl]methylamino]but-3-en-2-ylidene]-N'-methylmethanimidamide;ethane;(2E,3Z)-N-ethenyl-2-ethylidene-6-methyl-5-methylidenehepta-3,6-dien-1-amine with MolForge

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Related Compounds

(2Z)-N,N-dimethyl-4-[(E)-2-(methylideneamino)ethenyl]iminohexa-2,5-dien-2-amine;ethene;methane;N-[[5-methyl-4-(2-methylidenebutyl)cyclohexa-2,4-dien-1-yl]methyl]ethenamine;(2E,4Z)-N,2,4,5-tetramethylhepta-2,4,6-trien-1-amine
CID 143342840
ethane;(E)-N-[3-[7-[1-[[(E)-3-(5-ethenyl-2-methylidene-3,4-dihydro-1H-pyridin-6-yl)-2-methylprop-2-enyl]amino]ethenyl]-6-methyl-2H-1,4-diazepin-5-yl]prop-1-en-2-yl]-2-methylbut-2-en-1-amine;(Z)-oct-6-en-1-amine
CID 143345098
N'-ethyl-N-[(6E)-4-methylidene-2-[(2-methylidene-1,3,4,7-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-7-[[(E)-pent-2-enyl]amino]hepta-1,6-dien-3-ylidene]methanimidamide
CID 143342646
N-[1-(dimethylamino)-3-[[(9E)-10-methyl-2-methylidene-3,4,5,8-tetrahydro-1H-cycloocta[b]pyridin-9-yl]methylamino]but-3-en-2-ylidene]-N'-methylmethanimidamide
CID 143344611

Frequently Asked Questions

What is the IUPAC name of acetylene;N-[1-(dimethylamino)-3-[[(9E)-10-methyl-2-methylidene-3,4,5,8-tetrahydro-1H-cycloocta[b]pyridin-9-yl]methylamino]but-3-en-2-ylidene]-N'-methylmethanimidamide;ethane;(2E,3Z)-N-ethenyl-2-ethylidene-6-methyl-5-methylidenehepta-3,6-dien-1-amine?
The IUPAC name of acetylene;N-[1-(dimethylamino)-3-[[(9E)-10-methyl-2-methylidene-3,4,5,8-tetrahydro-1H-cycloocta[b]pyridin-9-yl]methylamino]but-3-en-2-ylidene]-N'-methylmethanimidamide;ethane;(2E,3Z)-N-ethenyl-2-ethylidene-6-methyl-5-methylidenehepta-3,6-dien-1-amine (CID 143344610) is acetylene;N-[1-(dimethylamino)-3-[[(9E)-10-methyl-2-methylidene-3,4,5,8-tetrahydro-1H-cycloocta[b]pyridin-9-yl]methylamino]but-3-en-2-ylidene]-N'-methylmethanimidamide;ethane;(2E,3Z)-N-ethenyl-2-ethylidene-6-methyl-5-methylidenehepta-3,6-dien-1-amine.
What is the SMILES notation for acetylene;N-[1-(dimethylamino)-3-[[(9E)-10-methyl-2-methylidene-3,4,5,8-tetrahydro-1H-cycloocta[b]pyridin-9-yl]methylamino]but-3-en-2-ylidene]-N'-methylmethanimidamide;ethane;(2E,3Z)-N-ethenyl-2-ethylidene-6-methyl-5-methylidenehepta-3,6-dien-1-amine?
The canonical SMILES for acetylene;N-[1-(dimethylamino)-3-[[(9E)-10-methyl-2-methylidene-3,4,5,8-tetrahydro-1H-cycloocta[b]pyridin-9-yl]methylamino]but-3-en-2-ylidene]-N'-methylmethanimidamide;ethane;(2E,3Z)-N-ethenyl-2-ethylidene-6-methyl-5-methylidenehepta-3,6-dien-1-amine is C#C.C=C1CCC2=C(N1)/C(C)=C(/CNC(=C)/C(CN(C)C)=N\C=N\C)CC=CC2.C=CNCC(/C=C\C(=C)C(=C)C)=C/C.CC.
What is the InChIKey of acetylene;N-[1-(dimethylamino)-3-[[(9E)-10-methyl-2-methylidene-3,4,5,8-tetrahydro-1H-cycloocta[b]pyridin-9-yl]methylamino]but-3-en-2-ylidene]-N'-methylmethanimidamide;ethane;(2E,3Z)-N-ethenyl-2-ethylidene-6-methyl-5-methylidenehepta-3,6-dien-1-amine?
The InChIKey is GBRSIODBNJSXRN-MPHXJTNGSA-N. The full InChI is InChI=1S/C22H33N5.C13H19N.C2H6.C2H2/c1-16-11-12-19-9-7-8-10-20(17(2)22(19)26-16)13-24-18(3)21(14-27(5)6)25-15-23-4;1-6-13(10-14-7-2)9-8-12(5)11(3)4;2*1-2/h7-8,15,24,26H,1,3,9-14H2,2,4-6H3;6-9,14H,2-3,5,10H2,1,4H3;1-2H3;1-2H/b8-7?,20-17+,23-15+,25-21-;9-8-,13-6+;;.
What are the key properties of acetylene;N-[1-(dimethylamino)-3-[[(9E)-10-methyl-2-methylidene-3,4,5,8-tetrahydro-1H-cycloocta[b]pyridin-9-yl]methylamino]but-3-en-2-ylidene]-N'-methylmethanimidamide;ethane;(2E,3Z)-N-ethenyl-2-ethylidene-6-methyl-5-methylidenehepta-3,6-dien-1-amine?
acetylene;N-[1-(dimethylamino)-3-[[(9E)-10-methyl-2-methylidene-3,4,5,8-tetrahydro-1H-cycloocta[b]pyridin-9-yl]methylamino]but-3-en-2-ylidene]-N'-methylmethanimidamide;ethane;(2E,3Z)-N-ethenyl-2-ethylidene-6-methyl-5-methylidenehepta-3,6-dien-1-amine has a molecular weight of 612.95 g/mol, XLogP of 8.20, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;N-[1-(dimethylamino)-3-[[(9E)-10-methyl-2-methylidene-3,4,5,8-tetrahydro-1H-cycloocta[b]pyridin-9-yl]methylamino]but-3-en-2-ylidene]-N'-methylmethanimidamide;ethane;(2E,3Z)-N-ethenyl-2-ethylidene-6-methyl-5-methylidenehepta-3,6-dien-1-amine is sourced from PubChem (CID 143344610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).