ethane;(Z)-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]prop-2-enimidamide

C13H25N3 — CID 143923794

IUPACethane;(Z)-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]prop-2-enimidamide
SMILESCC.CC.[H]/N=C(N)/C=C\N/C(C=C)=C/C=C
InChIInChI=1S/C9H13N3.2C2H6/c1-3-5-8(4-2)12-7-6-9(10)11;2*1-2/h3-7,12H,1-2H2,(H3,10,11);2*1-2H3/b7-6-,8-5+;;
InChIKeyWOHQQSKMEZGUCB-VTVSZGPUSA-N
MW223.36 g/mol
LogP3.33
Rot. Bonds5

About ethane;(Z)-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]prop-2-enimidamide

ethane;(Z)-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]prop-2-enimidamide (PubChem CID 143923794) has the molecular formula C13H25N3 and a molecular weight of 223.36 g/mol. Its IUPAC name is ethane;(Z)-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]prop-2-enimidamide.

Molecular Properties

Compound Nameethane;(Z)-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]prop-2-enimidamide
PubChem CID143923794
Molecular FormulaC13H25N3
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC Nameethane;(Z)-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]prop-2-enimidamide
SMILESCC.CC.[H]/N=C(N)/C=C\N/C(C=C)=C/C=C
InChIInChI=1S/C9H13N3.2C2H6/c1-3-5-8(4-2)12-7-6-9(10)11;2*1-2/h3-7,12H,1-2H2,(H3,10,11);2*1-2H3/b7-6-,8-5+;;
InChIKeyWOHQQSKMEZGUCB-VTVSZGPUSA-N
XLogP3.33
TPSA61.90 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

(Z)-3-[[(2E)-4-fluoropenta-2,4-dien-2-yl]amino]prop-2-enimidamide
CID 137282323
(2Z,4E)-3,5-diaminopenta-2,4-dienimidamide
CID 136760137
(Z)-3-(ethenylamino)-N'-methylbut-2-enimidamide
CID 130436156
(Z)-3-[[(2E,4Z)-hexa-2,4-dien-2-yl]amino]-N'-iodoprop-2-enimidamide
CID 134595890
(2Z,4Z)-2-amino-3-(ethenylamino)hexa-2,4-dienimidamide
CID 137123519
(Z)-3-[[(3E,5Z)-hepta-3,5-dien-3-yl]amino]prop-2-enimidamide
CID 137282310
(Z)-3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]prop-2-enimidamide
CID 137282317
(Z)-3-[[(2E)-penta-2,4-dien-2-yl]amino]prop-2-enimidamide
CID 137282355
(Z)-3-[(2-methyl-1,2-dihydropyridin-5-yl)amino]prop-2-enimidamide
CID 137301510
(Z)-3-[methyl-[(2E)-4-(methylamino)penta-2,4-dien-2-yl]amino]prop-2-enimidamide
CID 137387818
(Z)-3-(methylamino)but-2-enimidamide
CID 139436636
ethane;(Z)-3-(methylamino)-N'-[(2E)-penta-2,4-dien-2-yl]prop-2-enimidamide
CID 144481487

Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]prop-2-enimidamide?
The IUPAC name of ethane;(Z)-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]prop-2-enimidamide (CID 143923794) is ethane;(Z)-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]prop-2-enimidamide.
What is the SMILES notation for ethane;(Z)-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]prop-2-enimidamide?
The canonical SMILES for ethane;(Z)-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]prop-2-enimidamide is CC.CC.[H]/N=C(N)/C=C\N/C(C=C)=C/C=C.
What is the InChIKey of ethane;(Z)-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]prop-2-enimidamide?
The InChIKey is WOHQQSKMEZGUCB-VTVSZGPUSA-N. The full InChI is InChI=1S/C9H13N3.2C2H6/c1-3-5-8(4-2)12-7-6-9(10)11;2*1-2/h3-7,12H,1-2H2,(H3,10,11);2*1-2H3/b7-6-,8-5+;;.
What are the key properties of ethane;(Z)-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]prop-2-enimidamide?
ethane;(Z)-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]prop-2-enimidamide has a molecular weight of 223.36 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]prop-2-enimidamide is sourced from PubChem (CID 143923794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).