(1E)-N-[N'-[(4Z,6E)-8-chloro-6-propan-2-yloxynona-1,4,6,8-tetraen-2-yl]carbamimidoyl]ethanimidoyl chloride;ethane

C17H27Cl2N3O — CID 143331031

IUPAC(1E)-N-[N'-[(4Z,6E)-8-chloro-6-propan-2-yloxynona-1,4,6,8-tetraen-2-yl]carbamimidoyl]ethanimidoyl chloride;ethane
SMILESC=C(Cl)/C=C(\C=C/CC(=C)/N=C(N)\N=C(/C)Cl)OC(C)C.CC
InChIInChI=1S/C15H21Cl2N3O.C2H6/c1-10(2)21-14(9-11(3)16)8-6-7-12(4)19-15(18)20-13(5)17;1-2/h6,8-10H,3-4,7H2,1-2,5H3,(H2,18,19);1-2H3/b8-6-,14-9+,20-13+;
InChIKeyYANCYGYGQVPRRF-OLNQASTFSA-N
MW360.33 g/mol
LogP5.51
Rot. Bonds7

About (1E)-N-[N'-[(4Z,6E)-8-chloro-6-propan-2-yloxynona-1,4,6,8-tetraen-2-yl]carbamimidoyl]ethanimidoyl chloride;ethane

(1E)-N-[N'-[(4Z,6E)-8-chloro-6-propan-2-yloxynona-1,4,6,8-tetraen-2-yl]carbamimidoyl]ethanimidoyl chloride;ethane (PubChem CID 143331031) has the molecular formula C17H27Cl2N3O and a molecular weight of 360.33 g/mol. Its IUPAC name is (1E)-N-[N'-[(4Z,6E)-8-chloro-6-propan-2-yloxynona-1,4,6,8-tetraen-2-yl]carbamimidoyl]ethanimidoyl chloride;ethane.

Molecular Properties

Compound Name(1E)-N-[N'-[(4Z,6E)-8-chloro-6-propan-2-yloxynona-1,4,6,8-tetraen-2-yl]carbamimidoyl]ethanimidoyl chloride;ethane
PubChem CID143331031
Molecular FormulaC17H27Cl2N3O
Molecular Weight360.33 g/mol
Exact Mass359.15
IUPAC Name(1E)-N-[N'-[(4Z,6E)-8-chloro-6-propan-2-yloxynona-1,4,6,8-tetraen-2-yl]carbamimidoyl]ethanimidoyl chloride;ethane
SMILESC=C(Cl)/C=C(\C=C/CC(=C)/N=C(N)\N=C(/C)Cl)OC(C)C.CC
InChIInChI=1S/C15H21Cl2N3O.C2H6/c1-10(2)21-14(9-11(3)16)8-6-7-12(4)19-15(18)20-13(5)17;1-2/h6,8-10H,3-4,7H2,1-2,5H3,(H2,18,19);1-2H3/b8-6-,14-9+,20-13+;
InChIKeyYANCYGYGQVPRRF-OLNQASTFSA-N
XLogP5.51
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.33
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

ethane;(3E,5Z)-4-(1-fluoroethoxy)nona-1,3,5-trien-2-amine
CID 163241945
2-(1,2,2-trichloroethenoxy)propane
CID 86259327
ethane;(3Z,5E)-3-methyl-5-propan-2-yloxyhepta-1,3,5-triene
CID 162765220
(1E,3E)-1-bromo-3-propan-2-yloxybuta-1,3-diene-1,4-diamine
CID 144666196
N-[(3E)-2,3-diamino-6-methyl-7-propan-2-ylnona-1,3,8-trien-4-yl]ethanimidoyl chloride
CID 126599350
2-chloro-3-propan-2-yloxyhexa-2,4-diene
CID 123282119
(3Z)-5-chloro-2,3-dimethylhexa-1,3,5-triene;ethane
CID 143320084
(2E)-4-chloro-2-methylpenta-2,4-dienamide
CID 88966274
(3E,5Z)-2-chloro-4-methoxyocta-1,3,5,7-tetraene
CID 89328698
(3E)-5-chloro-3-methoxy-2-methylhexa-1,3,5-triene;ethane
CID 144678723
propan-2-yl 4-chloro-4-oxobut-2-enoate
CID 71363226
1-(prop-2-enylamino)prop-2-enyl 2-methylprop-2-enoate
CID 87097761

Frequently Asked Questions

What is the IUPAC name of (1E)-N-[N'-[(4Z,6E)-8-chloro-6-propan-2-yloxynona-1,4,6,8-tetraen-2-yl]carbamimidoyl]ethanimidoyl chloride;ethane?
The IUPAC name of (1E)-N-[N'-[(4Z,6E)-8-chloro-6-propan-2-yloxynona-1,4,6,8-tetraen-2-yl]carbamimidoyl]ethanimidoyl chloride;ethane (CID 143331031) is (1E)-N-[N'-[(4Z,6E)-8-chloro-6-propan-2-yloxynona-1,4,6,8-tetraen-2-yl]carbamimidoyl]ethanimidoyl chloride;ethane.
What is the SMILES notation for (1E)-N-[N'-[(4Z,6E)-8-chloro-6-propan-2-yloxynona-1,4,6,8-tetraen-2-yl]carbamimidoyl]ethanimidoyl chloride;ethane?
The canonical SMILES for (1E)-N-[N'-[(4Z,6E)-8-chloro-6-propan-2-yloxynona-1,4,6,8-tetraen-2-yl]carbamimidoyl]ethanimidoyl chloride;ethane is C=C(Cl)/C=C(\C=C/CC(=C)/N=C(N)\N=C(/C)Cl)OC(C)C.CC.
What is the InChIKey of (1E)-N-[N'-[(4Z,6E)-8-chloro-6-propan-2-yloxynona-1,4,6,8-tetraen-2-yl]carbamimidoyl]ethanimidoyl chloride;ethane?
The InChIKey is YANCYGYGQVPRRF-OLNQASTFSA-N. The full InChI is InChI=1S/C15H21Cl2N3O.C2H6/c1-10(2)21-14(9-11(3)16)8-6-7-12(4)19-15(18)20-13(5)17;1-2/h6,8-10H,3-4,7H2,1-2,5H3,(H2,18,19);1-2H3/b8-6-,14-9+,20-13+;.
What are the key properties of (1E)-N-[N'-[(4Z,6E)-8-chloro-6-propan-2-yloxynona-1,4,6,8-tetraen-2-yl]carbamimidoyl]ethanimidoyl chloride;ethane?
(1E)-N-[N'-[(4Z,6E)-8-chloro-6-propan-2-yloxynona-1,4,6,8-tetraen-2-yl]carbamimidoyl]ethanimidoyl chloride;ethane has a molecular weight of 360.33 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-[N'-[(4Z,6E)-8-chloro-6-propan-2-yloxynona-1,4,6,8-tetraen-2-yl]carbamimidoyl]ethanimidoyl chloride;ethane is sourced from PubChem (CID 143331031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).