acetylene;(2E)-N'-[(5Z)-2-methylhepta-2,3,5-trienyl]-N-propan-2-yl-2-[(Z)-prop-1-enyl]penta-2,4-dienimidamide

C21H30N2 — CID 176531753

IUPACacetylene;(2E)-N'-[(5Z)-2-methylhepta-2,3,5-trienyl]-N-propan-2-yl-2-[(Z)-prop-1-enyl]penta-2,4-dienimidamide
SMILESC#C.C=C/C=C(\C=C/C)C(=N/CC(C)=C=C/C=C\C)/NC(C)C
InChIInChI=1S/C19H28N2.C2H2/c1-7-10-11-14-17(6)15-20-19(21-16(4)5)18(12-8-2)13-9-3;1-2/h7-13,16H,2,15H2,1,3-6H3,(H,20,21);1-2H/b10-7-,13-9-,18-12+;
InChIKeyVCFOMMKDAQNFPR-UIEOLNHKSA-N
MW310.49 g/mol
LogP5.00
Rot. Bonds7

About acetylene;(2E)-N'-[(5Z)-2-methylhepta-2,3,5-trienyl]-N-propan-2-yl-2-[(Z)-prop-1-enyl]penta-2,4-dienimidamide

acetylene;(2E)-N'-[(5Z)-2-methylhepta-2,3,5-trienyl]-N-propan-2-yl-2-[(Z)-prop-1-enyl]penta-2,4-dienimidamide (PubChem CID 176531753) has the molecular formula C21H30N2 and a molecular weight of 310.49 g/mol. Its IUPAC name is acetylene;(2E)-N'-[(5Z)-2-methylhepta-2,3,5-trienyl]-N-propan-2-yl-2-[(Z)-prop-1-enyl]penta-2,4-dienimidamide.

Molecular Properties

Compound Nameacetylene;(2E)-N'-[(5Z)-2-methylhepta-2,3,5-trienyl]-N-propan-2-yl-2-[(Z)-prop-1-enyl]penta-2,4-dienimidamide
PubChem CID176531753
Molecular FormulaC21H30N2
Molecular Weight310.49 g/mol
Exact Mass310.24
IUPAC Nameacetylene;(2E)-N'-[(5Z)-2-methylhepta-2,3,5-trienyl]-N-propan-2-yl-2-[(Z)-prop-1-enyl]penta-2,4-dienimidamide
SMILESC#C.C=C/C=C(\C=C/C)C(=N/CC(C)=C=C/C=C\C)/NC(C)C
InChIInChI=1S/C19H28N2.C2H2/c1-7-10-11-14-17(6)15-20-19(21-16(4)5)18(12-8-2)13-9-3;1-2/h7-13,16H,2,15H2,1,3-6H3,(H,20,21);1-2H/b10-7-,13-9-,18-12+;
InChIKeyVCFOMMKDAQNFPR-UIEOLNHKSA-N
XLogP5.00
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.49
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(5Z,7Z)-2-[(3Z)-penta-1,3-dien-2-yl]-4,9-dihydro-1H-1,3-diazonin-5-yl]prop-2-en-1-amine
CID 118186576
2,4-Dimethyl-1,2,6,7-tetrahydro-1,8-naphthyridine
CID 123586881
(4S,5Z,7Z)-1,4,9-trimethyl-2-[(3E,5Z)-octa-3,5,7-trien-4-yl]-4,9-dihydro-1,3-diazonine
CID 129163450
N',2-dimethyl-N-propan-2-ylcyclohexa-1,5-diene-1-carboximidamide
CID 130220199
(5E,6E)-N-propan-2-yl-5,6-bis(prop-2-enylidene)pyrimidin-4-amine
CID 134558396
5-ethenyl-N-methyl-2,3-dihydro-1H-pyridin-6-imine
CID 136489670
3,6-diethyl-N-methyl-1,2-dihydroazepin-7-imine
CID 136646954
2-cyclohepta-1,3,6-trien-1-yl-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1,4-dihydro-1,3,5-triazine
CID 137386480
(E)-N'-ethenyl-2-methyl-3-(methylamino)-N-[(3E,5E)-2,5,6,7-tetramethylocta-1,3,5,7-tetraen-3-yl]but-2-enimidamide
CID 139469997
N-cyclohexa-2,4-dien-1-yl-N-methyl-5-[1-[[(4Z)-3-methylhepta-4,6-dienyl]amino]but-3-yn-2-yl]-2,3-dihydropyridin-6-amine
CID 141790639
ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-N-propan-2-yl-6H-cyclohepta[d]pyrimidin-4-amine;molecular hydrogen
CID 142924190
2-[(3E)-5-methylidenehepta-1,3-dien-3-yl]-4,5-dihydro-1H-imidazole;molecular hydrogen
CID 143002404

Frequently Asked Questions

What is the IUPAC name of acetylene;(2E)-N'-[(5Z)-2-methylhepta-2,3,5-trienyl]-N-propan-2-yl-2-[(Z)-prop-1-enyl]penta-2,4-dienimidamide?
The IUPAC name of acetylene;(2E)-N'-[(5Z)-2-methylhepta-2,3,5-trienyl]-N-propan-2-yl-2-[(Z)-prop-1-enyl]penta-2,4-dienimidamide (CID 176531753) is acetylene;(2E)-N'-[(5Z)-2-methylhepta-2,3,5-trienyl]-N-propan-2-yl-2-[(Z)-prop-1-enyl]penta-2,4-dienimidamide.
What is the SMILES notation for acetylene;(2E)-N'-[(5Z)-2-methylhepta-2,3,5-trienyl]-N-propan-2-yl-2-[(Z)-prop-1-enyl]penta-2,4-dienimidamide?
The canonical SMILES for acetylene;(2E)-N'-[(5Z)-2-methylhepta-2,3,5-trienyl]-N-propan-2-yl-2-[(Z)-prop-1-enyl]penta-2,4-dienimidamide is C#C.C=C/C=C(\C=C/C)C(=N/CC(C)=C=C/C=C\C)/NC(C)C.
What is the InChIKey of acetylene;(2E)-N'-[(5Z)-2-methylhepta-2,3,5-trienyl]-N-propan-2-yl-2-[(Z)-prop-1-enyl]penta-2,4-dienimidamide?
The InChIKey is VCFOMMKDAQNFPR-UIEOLNHKSA-N. The full InChI is InChI=1S/C19H28N2.C2H2/c1-7-10-11-14-17(6)15-20-19(21-16(4)5)18(12-8-2)13-9-3;1-2/h7-13,16H,2,15H2,1,3-6H3,(H,20,21);1-2H/b10-7-,13-9-,18-12+;.
What are the key properties of acetylene;(2E)-N'-[(5Z)-2-methylhepta-2,3,5-trienyl]-N-propan-2-yl-2-[(Z)-prop-1-enyl]penta-2,4-dienimidamide?
acetylene;(2E)-N'-[(5Z)-2-methylhepta-2,3,5-trienyl]-N-propan-2-yl-2-[(Z)-prop-1-enyl]penta-2,4-dienimidamide has a molecular weight of 310.49 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(2E)-N'-[(5Z)-2-methylhepta-2,3,5-trienyl]-N-propan-2-yl-2-[(Z)-prop-1-enyl]penta-2,4-dienimidamide is sourced from PubChem (CID 176531753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).