acetylene;ethane;(3E)-2-ethenyl-1-ethyl-1-methyl-3-(3-methylbut-3-en-2-ylidene)guanidine;(2E,4E)-5-ethenyl-N,2,4-trimethylocta-2,4,7-trien-1-amine;(3Z,5E)-6-methyl-1-N,5-N-bis(prop-1-en-2-yl)nona-3,5-dien-8-yne-1,5-diamine

C44H72N6 — CID 143342325

IUPACacetylene;ethane;(3E)-2-ethenyl-1-ethyl-1-methyl-3-(3-methylbut-3-en-2-ylidene)guanidine;(2E,4E)-5-ethenyl-N,2,4-trimethylocta-2,4,7-trien-1-amine;(3Z,5E)-6-methyl-1-N,5-N-bis(prop-1-en-2-yl)nona-3,5-dien-8-yne-1,5-diamine
SMILESC#C.C#CC/C(C)=C(\C=C/CCNC(=C)C)NC(=C)C.C=C/N=C(\N=C(/C)C(=C)C)N(C)CC.C=CC/C(C=C)=C(C)\C=C(/C)CNC.CC
InChIInChI=1S/C16H24N2.C13H21N.C11H19N3.C2H6.C2H2/c1-7-10-15(6)16(18-14(4)5)11-8-9-12-17-13(2)3;1-6-8-13(7-2)12(4)9-11(3)10-14-5;1-7-12-11(14(6)8-2)13-10(5)9(3)4;2*1-2/h1,8,11,17-18H,2,4,9-10,12H2,3,5-6H3;6-7,9,14H,1-2,8,10H2,3-5H3;7H,1,3,8H2,2,4-6H3;1-2H3;1-2H/b11-8-,16-15+;11-9+,13-12-;12-11+,13-10+;;
InChIKeyROBUAZNKGATYRZ-YSXWPXHNSA-N
MW685.10 g/mol
LogP10.46
Rot. Bonds17

About acetylene;ethane;(3E)-2-ethenyl-1-ethyl-1-methyl-3-(3-methylbut-3-en-2-ylidene)guanidine;(2E,4E)-5-ethenyl-N,2,4-trimethylocta-2,4,7-trien-1-amine;(3Z,5E)-6-methyl-1-N,5-N-bis(prop-1-en-2-yl)nona-3,5-dien-8-yne-1,5-diamine

acetylene;ethane;(3E)-2-ethenyl-1-ethyl-1-methyl-3-(3-methylbut-3-en-2-ylidene)guanidine;(2E,4E)-5-ethenyl-N,2,4-trimethylocta-2,4,7-trien-1-amine;(3Z,5E)-6-methyl-1-N,5-N-bis(prop-1-en-2-yl)nona-3,5-dien-8-yne-1,5-diamine (PubChem CID 143342325) has the molecular formula C44H72N6 and a molecular weight of 685.10 g/mol. Its IUPAC name is acetylene;ethane;(3E)-2-ethenyl-1-ethyl-1-methyl-3-(3-methylbut-3-en-2-ylidene)guanidine;(2E,4E)-5-ethenyl-N,2,4-trimethylocta-2,4,7-trien-1-amine;(3Z,5E)-6-methyl-1-N,5-N-bis(prop-1-en-2-yl)nona-3,5-dien-8-yne-1,5-diamine.

Molecular Properties

Compound Nameacetylene;ethane;(3E)-2-ethenyl-1-ethyl-1-methyl-3-(3-methylbut-3-en-2-ylidene)guanidine;(2E,4E)-5-ethenyl-N,2,4-trimethylocta-2,4,7-trien-1-amine;(3Z,5E)-6-methyl-1-N,5-N-bis(prop-1-en-2-yl)nona-3,5-dien-8-yne-1,5-diamine
PubChem CID143342325
Molecular FormulaC44H72N6
Molecular Weight685.10 g/mol
Exact Mass684.58
IUPAC Nameacetylene;ethane;(3E)-2-ethenyl-1-ethyl-1-methyl-3-(3-methylbut-3-en-2-ylidene)guanidine;(2E,4E)-5-ethenyl-N,2,4-trimethylocta-2,4,7-trien-1-amine;(3Z,5E)-6-methyl-1-N,5-N-bis(prop-1-en-2-yl)nona-3,5-dien-8-yne-1,5-diamine
SMILESC#C.C#CC/C(C)=C(\C=C/CCNC(=C)C)NC(=C)C.C=C/N=C(\N=C(/C)C(=C)C)N(C)CC.C=CC/C(C=C)=C(C)\C=C(/C)CNC.CC
InChIInChI=1S/C16H24N2.C13H21N.C11H19N3.C2H6.C2H2/c1-7-10-15(6)16(18-14(4)5)11-8-9-12-17-13(2)3;1-6-8-13(7-2)12(4)9-11(3)10-14-5;1-7-12-11(14(6)8-2)13-10(5)9(3)4;2*1-2/h1,8,11,17-18H,2,4,9-10,12H2,3,5-6H3;6-7,9,14H,1-2,8,10H2,3-5H3;7H,1,3,8H2,2,4-6H3;1-2H3;1-2H/b11-8-,16-15+;11-9+,13-12-;12-11+,13-10+;;
InChIKeyROBUAZNKGATYRZ-YSXWPXHNSA-N
XLogP10.46
TPSA64.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.10
LogP ≤ 510.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

Analyze acetylene;ethane;(3E)-2-ethenyl-1-ethyl-1-methyl-3-(3-methylbut-3-en-2-ylidene)guanidine;(2E,4E)-5-ethenyl-N,2,4-trimethylocta-2,4,7-trien-1-amine;(3Z,5E)-6-methyl-1-N,5-N-bis(prop-1-en-2-yl)nona-3,5-dien-8-yne-1,5-diamine with MolForge

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Related Compounds

3-(but-1-en-2-ylamino)-N-[(4Z,6E,10E,12Z)-6-ethylidene-14-[1-[methylaminomethyl(propyl)amino]propan-2-ylideneamino]-11-propyltetradeca-4,10,12-trien-7-yn-2-yl]-N'-methylpropanimidamide
CID 134270611
(3E,5Z)-N-butyl-7-(5-ethenylimino-7-methylimino-1,2-dihydroazepin-2-yl)-N-ethylocta-3,5,7-trien-4-amine
CID 137257099
(2E,4Z)-N-but-1-en-2-yl-3-methylhepta-2,4-dien-2-amine;N-[1-[(E)-2-[[(3E,5Z)-3,5-dimethylocta-3,5-dien-7-ynyl]amino]pent-1-en-3-ylideneamino]ethenyl]-N'-methyl-N-[3-(methylamino)buta-1,3-dien-2-yl]ethanimidamide;ethane;prop-1-ene
CID 143342903
N,4-bis(ethenyl)-1-methyl-6-(2-methylprop-2-enyl)pyrimidin-2-imine;ethene;(2E,4Z)-2-ethyl-1-N,4-N,4-N,5-tetramethylocta-2,4,7-triene-1,4-diamine
CID 143342947
(3E)-1-[2-[[(5E)-2,6-dimethyl-5-(propan-2-ylideneamino)octa-2,5-dienyl]amino]prop-2-enyl]-3-[2-[[(3E)-6-ethenyl-3-methylocta-3,5,7-trien-2-yl]amino]hexa-1,5-dien-3-ylidene]-1-methyl-2-prop-1-en-2-ylguanidine;ethane
CID 143346807
N-[1-[(E)-2-[[(3E,5Z)-3,5-dimethylocta-3,5-dien-7-ynyl]amino]pent-1-en-3-ylideneamino]ethenyl]-N'-methyl-N-[3-(methylamino)buta-1,3-dien-2-yl]ethanimidamide
CID 143342904
(3E)-1-[2-[[(5E)-2,6-dimethyl-5-(propan-2-ylideneamino)octa-2,5-dienyl]amino]prop-2-enyl]-3-[2-[[(3E)-6-ethenyl-3-methylocta-3,5,7-trien-2-yl]amino]hexa-1,5-dien-3-ylidene]-1-methyl-2-prop-1-en-2-ylguanidine
CID 143346808

Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;(3E)-2-ethenyl-1-ethyl-1-methyl-3-(3-methylbut-3-en-2-ylidene)guanidine;(2E,4E)-5-ethenyl-N,2,4-trimethylocta-2,4,7-trien-1-amine;(3Z,5E)-6-methyl-1-N,5-N-bis(prop-1-en-2-yl)nona-3,5-dien-8-yne-1,5-diamine?
The IUPAC name of acetylene;ethane;(3E)-2-ethenyl-1-ethyl-1-methyl-3-(3-methylbut-3-en-2-ylidene)guanidine;(2E,4E)-5-ethenyl-N,2,4-trimethylocta-2,4,7-trien-1-amine;(3Z,5E)-6-methyl-1-N,5-N-bis(prop-1-en-2-yl)nona-3,5-dien-8-yne-1,5-diamine (CID 143342325) is acetylene;ethane;(3E)-2-ethenyl-1-ethyl-1-methyl-3-(3-methylbut-3-en-2-ylidene)guanidine;(2E,4E)-5-ethenyl-N,2,4-trimethylocta-2,4,7-trien-1-amine;(3Z,5E)-6-methyl-1-N,5-N-bis(prop-1-en-2-yl)nona-3,5-dien-8-yne-1,5-diamine.
What is the SMILES notation for acetylene;ethane;(3E)-2-ethenyl-1-ethyl-1-methyl-3-(3-methylbut-3-en-2-ylidene)guanidine;(2E,4E)-5-ethenyl-N,2,4-trimethylocta-2,4,7-trien-1-amine;(3Z,5E)-6-methyl-1-N,5-N-bis(prop-1-en-2-yl)nona-3,5-dien-8-yne-1,5-diamine?
The canonical SMILES for acetylene;ethane;(3E)-2-ethenyl-1-ethyl-1-methyl-3-(3-methylbut-3-en-2-ylidene)guanidine;(2E,4E)-5-ethenyl-N,2,4-trimethylocta-2,4,7-trien-1-amine;(3Z,5E)-6-methyl-1-N,5-N-bis(prop-1-en-2-yl)nona-3,5-dien-8-yne-1,5-diamine is C#C.C#CC/C(C)=C(\C=C/CCNC(=C)C)NC(=C)C.C=C/N=C(\N=C(/C)C(=C)C)N(C)CC.C=CC/C(C=C)=C(C)\C=C(/C)CNC.CC.
What is the InChIKey of acetylene;ethane;(3E)-2-ethenyl-1-ethyl-1-methyl-3-(3-methylbut-3-en-2-ylidene)guanidine;(2E,4E)-5-ethenyl-N,2,4-trimethylocta-2,4,7-trien-1-amine;(3Z,5E)-6-methyl-1-N,5-N-bis(prop-1-en-2-yl)nona-3,5-dien-8-yne-1,5-diamine?
The InChIKey is ROBUAZNKGATYRZ-YSXWPXHNSA-N. The full InChI is InChI=1S/C16H24N2.C13H21N.C11H19N3.C2H6.C2H2/c1-7-10-15(6)16(18-14(4)5)11-8-9-12-17-13(2)3;1-6-8-13(7-2)12(4)9-11(3)10-14-5;1-7-12-11(14(6)8-2)13-10(5)9(3)4;2*1-2/h1,8,11,17-18H,2,4,9-10,12H2,3,5-6H3;6-7,9,14H,1-2,8,10H2,3-5H3;7H,1,3,8H2,2,4-6H3;1-2H3;1-2H/b11-8-,16-15+;11-9+,13-12-;12-11+,13-10+;;.
What are the key properties of acetylene;ethane;(3E)-2-ethenyl-1-ethyl-1-methyl-3-(3-methylbut-3-en-2-ylidene)guanidine;(2E,4E)-5-ethenyl-N,2,4-trimethylocta-2,4,7-trien-1-amine;(3Z,5E)-6-methyl-1-N,5-N-bis(prop-1-en-2-yl)nona-3,5-dien-8-yne-1,5-diamine?
acetylene;ethane;(3E)-2-ethenyl-1-ethyl-1-methyl-3-(3-methylbut-3-en-2-ylidene)guanidine;(2E,4E)-5-ethenyl-N,2,4-trimethylocta-2,4,7-trien-1-amine;(3Z,5E)-6-methyl-1-N,5-N-bis(prop-1-en-2-yl)nona-3,5-dien-8-yne-1,5-diamine has a molecular weight of 685.10 g/mol, XLogP of 10.46, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethane;(3E)-2-ethenyl-1-ethyl-1-methyl-3-(3-methylbut-3-en-2-ylidene)guanidine;(2E,4E)-5-ethenyl-N,2,4-trimethylocta-2,4,7-trien-1-amine;(3Z,5E)-6-methyl-1-N,5-N-bis(prop-1-en-2-yl)nona-3,5-dien-8-yne-1,5-diamine is sourced from PubChem (CID 143342325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).