ethane;1-N-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl]-1-N-methylprop-2-ene-1,2-diamine

C18H35N3O — CID 165137620

IUPACethane;1-N-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl]-1-N-methylprop-2-ene-1,2-diamine
SMILESC=C/C=C\C(=C)OCCCN(C)CCN(C)CC(=C)N.CC
InChIInChI=1S/C16H29N3O.C2H6/c1-6-7-9-16(3)20-13-8-10-18(4)11-12-19(5)14-15(2)17;1-2/h6-7,9H,1-3,8,10-14,17H2,4-5H3;1-2H3/b9-7-;
InChIKeyAXAHXDWOQJIUTM-VILQZVERSA-N
MW309.50 g/mol
LogP3.01
Rot. Bonds12

About ethane;1-N-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl]-1-N-methylprop-2-ene-1,2-diamine

ethane;1-N-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl]-1-N-methylprop-2-ene-1,2-diamine (PubChem CID 165137620) has the molecular formula C18H35N3O and a molecular weight of 309.50 g/mol. Its IUPAC name is ethane;1-N-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl]-1-N-methylprop-2-ene-1,2-diamine.

Molecular Properties

Compound Nameethane;1-N-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl]-1-N-methylprop-2-ene-1,2-diamine
PubChem CID165137620
Molecular FormulaC18H35N3O
Molecular Weight309.50 g/mol
Exact Mass309.28
IUPAC Nameethane;1-N-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl]-1-N-methylprop-2-ene-1,2-diamine
SMILESC=C/C=C\C(=C)OCCCN(C)CCN(C)CC(=C)N.CC
InChIInChI=1S/C16H29N3O.C2H6/c1-6-7-9-16(3)20-13-8-10-18(4)11-12-19(5)14-15(2)17;1-2/h6-7,9H,1-3,8,10-14,17H2,4-5H3;1-2H3/b9-7-;
InChIKeyAXAHXDWOQJIUTM-VILQZVERSA-N
XLogP3.01
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.50
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-N-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl]-1-N-methylprop-2-ene-1,2-diamine?
The IUPAC name of ethane;1-N-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl]-1-N-methylprop-2-ene-1,2-diamine (CID 165137620) is ethane;1-N-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl]-1-N-methylprop-2-ene-1,2-diamine.
What is the SMILES notation for ethane;1-N-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl]-1-N-methylprop-2-ene-1,2-diamine?
The canonical SMILES for ethane;1-N-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl]-1-N-methylprop-2-ene-1,2-diamine is C=C/C=C\C(=C)OCCCN(C)CCN(C)CC(=C)N.CC.
What is the InChIKey of ethane;1-N-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl]-1-N-methylprop-2-ene-1,2-diamine?
The InChIKey is AXAHXDWOQJIUTM-VILQZVERSA-N. The full InChI is InChI=1S/C16H29N3O.C2H6/c1-6-7-9-16(3)20-13-8-10-18(4)11-12-19(5)14-15(2)17;1-2/h6-7,9H,1-3,8,10-14,17H2,4-5H3;1-2H3/b9-7-;.
What are the key properties of ethane;1-N-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl]-1-N-methylprop-2-ene-1,2-diamine?
ethane;1-N-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl]-1-N-methylprop-2-ene-1,2-diamine has a molecular weight of 309.50 g/mol, XLogP of 3.01, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-N-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl]-1-N-methylprop-2-ene-1,2-diamine is sourced from PubChem (CID 165137620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).