ethane;(2Z,4Z)-3-(N'-piperidin-3-ylcarbamimidoyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienimidoyl chloride

C19H35ClN4 — CID 171830915

IUPACethane;(2Z,4Z)-3-(N'-piperidin-3-ylcarbamimidoyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienimidoyl chloride
SMILESCC.CC.[H]/N=C(Cl)/C(/C=C\C)=C(/C=C\C)C(\N)=N\C1CCCNC1
InChIInChI=1S/C15H23ClN4.2C2H6/c1-3-6-12(14(16)17)13(7-4-2)15(18)20-11-8-5-9-19-10-11;2*1-2/h3-4,6-7,11,17,19H,5,8-10H2,1-2H3,(H2,18,20);2*1-2H3/b6-3-,7-4-,13-12-,17-14-;;
InChIKeyULFPPAVZOCGSQE-SJRPYALRSA-N
MW354.97 g/mol
LogP4.81
Rot. Bonds5

About ethane;(2Z,4Z)-3-(N'-piperidin-3-ylcarbamimidoyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienimidoyl chloride

ethane;(2Z,4Z)-3-(N'-piperidin-3-ylcarbamimidoyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienimidoyl chloride (PubChem CID 171830915) has the molecular formula C19H35ClN4 and a molecular weight of 354.97 g/mol. Its IUPAC name is ethane;(2Z,4Z)-3-(N'-piperidin-3-ylcarbamimidoyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienimidoyl chloride.

Molecular Properties

Compound Nameethane;(2Z,4Z)-3-(N'-piperidin-3-ylcarbamimidoyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienimidoyl chloride
PubChem CID171830915
Molecular FormulaC19H35ClN4
Molecular Weight354.97 g/mol
Exact Mass354.26
IUPAC Nameethane;(2Z,4Z)-3-(N'-piperidin-3-ylcarbamimidoyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienimidoyl chloride
SMILESCC.CC.[H]/N=C(Cl)/C(/C=C\C)=C(/C=C\C)C(\N)=N\C1CCCNC1
InChIInChI=1S/C15H23ClN4.2C2H6/c1-3-6-12(14(16)17)13(7-4-2)15(18)20-11-8-5-9-19-10-11;2*1-2/h3-4,6-7,11,17,19H,5,8-10H2,1-2H3,(H2,18,20);2*1-2H3/b6-3-,7-4-,13-12-,17-14-;;
InChIKeyULFPPAVZOCGSQE-SJRPYALRSA-N
XLogP4.81
TPSA74.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.97
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

(2Z)-N',2-dimethyl-N-piperidin-3-ylpenta-2,4-dienimidamide;ethane;ethene;2-methylbuta-1,3-diene
CID 144518191
(4E)-4-[amino(chloro)methylidene]-6-methyl-N'-(1-methylpiperidin-3-yl)-1H-pyridine-3-carboximidamide
CID 170279247
(2Z,4Z)-3-(N'-piperidin-3-ylcarbamimidoyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienimidoyl chloride
CID 171830916

Frequently Asked Questions

What is the IUPAC name of ethane;(2Z,4Z)-3-(N'-piperidin-3-ylcarbamimidoyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienimidoyl chloride?
The IUPAC name of ethane;(2Z,4Z)-3-(N'-piperidin-3-ylcarbamimidoyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienimidoyl chloride (CID 171830915) is ethane;(2Z,4Z)-3-(N'-piperidin-3-ylcarbamimidoyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienimidoyl chloride.
What is the SMILES notation for ethane;(2Z,4Z)-3-(N'-piperidin-3-ylcarbamimidoyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienimidoyl chloride?
The canonical SMILES for ethane;(2Z,4Z)-3-(N'-piperidin-3-ylcarbamimidoyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienimidoyl chloride is CC.CC.[H]/N=C(Cl)/C(/C=C\C)=C(/C=C\C)C(\N)=N\C1CCCNC1.
What is the InChIKey of ethane;(2Z,4Z)-3-(N'-piperidin-3-ylcarbamimidoyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienimidoyl chloride?
The InChIKey is ULFPPAVZOCGSQE-SJRPYALRSA-N. The full InChI is InChI=1S/C15H23ClN4.2C2H6/c1-3-6-12(14(16)17)13(7-4-2)15(18)20-11-8-5-9-19-10-11;2*1-2/h3-4,6-7,11,17,19H,5,8-10H2,1-2H3,(H2,18,20);2*1-2H3/b6-3-,7-4-,13-12-,17-14-;;.
What are the key properties of ethane;(2Z,4Z)-3-(N'-piperidin-3-ylcarbamimidoyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienimidoyl chloride?
ethane;(2Z,4Z)-3-(N'-piperidin-3-ylcarbamimidoyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienimidoyl chloride has a molecular weight of 354.97 g/mol, XLogP of 4.81, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2Z,4Z)-3-(N'-piperidin-3-ylcarbamimidoyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienimidoyl chloride is sourced from PubChem (CID 171830915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).