ethane;[(Z)-2-[2-[[(2Z)-2-ethylidene-3-hydroxy-4-methylpent-3-enylidene]amino]-1-hydroxyethenyl]but-2-enylidene]azanium

C16H27N2O2+ — CID 123283256

IUPACethane;[(Z)-2-[2-[[(2Z)-2-ethylidene-3-hydroxy-4-methylpent-3-enylidene]amino]-1-hydroxyethenyl]but-2-enylidene]azanium
SMILESC/C=C(/C=[NH2+])C(O)=C/N=C/C(=C/C)C(O)=C(C)C.CC
InChIInChI=1S/C14H20N2O2.C2H6/c1-5-11(7-15)13(17)9-16-8-12(6-2)14(18)10(3)4;1-2/h5-9,15,17-18H,1-4H3;1-2H3/p+1/b11-5-,12-6-,13-9?,15-7?,16-8+;
InChIKeyDDOQFCUVWMBJSW-CCAGBZKSSA-O
MW279.40 g/mol
LogP3.06
Rot. Bonds5

About ethane;[(Z)-2-[2-[[(2Z)-2-ethylidene-3-hydroxy-4-methylpent-3-enylidene]amino]-1-hydroxyethenyl]but-2-enylidene]azanium

ethane;[(Z)-2-[2-[[(2Z)-2-ethylidene-3-hydroxy-4-methylpent-3-enylidene]amino]-1-hydroxyethenyl]but-2-enylidene]azanium (PubChem CID 123283256) has the molecular formula C16H27N2O2+ and a molecular weight of 279.40 g/mol. Its IUPAC name is ethane;[(Z)-2-[2-[[(2Z)-2-ethylidene-3-hydroxy-4-methylpent-3-enylidene]amino]-1-hydroxyethenyl]but-2-enylidene]azanium.

Molecular Properties

Compound Nameethane;[(Z)-2-[2-[[(2Z)-2-ethylidene-3-hydroxy-4-methylpent-3-enylidene]amino]-1-hydroxyethenyl]but-2-enylidene]azanium
PubChem CID123283256
Molecular FormulaC16H27N2O2+
Molecular Weight279.40 g/mol
Exact Mass279.21
IUPAC Nameethane;[(Z)-2-[2-[[(2Z)-2-ethylidene-3-hydroxy-4-methylpent-3-enylidene]amino]-1-hydroxyethenyl]but-2-enylidene]azanium
SMILESC/C=C(/C=[NH2+])C(O)=C/N=C/C(=C/C)C(O)=C(C)C.CC
InChIInChI=1S/C14H20N2O2.C2H6/c1-5-11(7-15)13(17)9-16-8-12(6-2)14(18)10(3)4;1-2/h5-9,15,17-18H,1-4H3;1-2H3/p+1/b11-5-,12-6-,13-9?,15-7?,16-8+;
InChIKeyDDOQFCUVWMBJSW-CCAGBZKSSA-O
XLogP3.06
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[[(1E,3Z)-2-hydroxy-3-methanimidoylpenta-1,3-dienyl]iminomethyl]-2-methylhexa-2,4-dien-3-ol
CID 88915912
(4Z)-4-[[[(1Z,3Z)-2-hydroxy-3-(methyliminomethyl)penta-1,3-dienyl]-methylazaniumylidene]methyl]-2-methylhexa-2,4-dien-3-olate
CID 88938119
(2Z,4Z,6E,8Z)-3,8-bis(methyliminomethyl)deca-2,4,6,8-tetraene-4,7-diol;ethane
CID 123572869
(3E)-4-[[(Z,2E)-2-(aminomethylidene)pent-3-enylidene]amino]penta-1,3-dien-2-ol
CID 134228937
(3E,5Z)-5-[2-[[(2Z)-2-(1-hydroxyethenyl)penta-2,4-dienylidene]amino]ethyliminomethyl]hepta-1,3,5-trien-4-ol
CID 143182631
(2E,4Z)-4-methanimidoyl-6-methylhepta-2,4,6-trien-3-ol
CID 143341071
4-methyl-3-[[(Z)-prop-1-enyl]iminomethyl]hexa-1,3-dien-2-ol
CID 145217000
ethane;(2E,4Z)-4-methanimidoylhepta-2,4,6-trien-3-ol
CID 145559198
[(2Z)-2-ethylidene-3-hydroxy-4-methylpent-3-enylidene]-[(1Z,3Z)-2-hydroxy-3-(methyliminomethyl)penta-1,3-dienyl]-methylazanium
CID 88938120
(4Z)-4-[[(3Z)-2-hydroxy-3-methanimidoylpenta-1,3-dienyl]iminomethyl]-2-methylhexa-2,4-dien-3-ol
CID 123283257
(2Z,4Z,6E,8Z)-3,8-bis(methyliminomethyl)deca-2,4,6,8-tetraene-4,7-diol
CID 123572870
(3E)-3-(aminomethylidene)-5-(methyliminomethyl)cyclopenta-1,4-dien-1-ol
CID 177405657

Frequently Asked Questions

What is the IUPAC name of ethane;[(Z)-2-[2-[[(2Z)-2-ethylidene-3-hydroxy-4-methylpent-3-enylidene]amino]-1-hydroxyethenyl]but-2-enylidene]azanium?
The IUPAC name of ethane;[(Z)-2-[2-[[(2Z)-2-ethylidene-3-hydroxy-4-methylpent-3-enylidene]amino]-1-hydroxyethenyl]but-2-enylidene]azanium (CID 123283256) is ethane;[(Z)-2-[2-[[(2Z)-2-ethylidene-3-hydroxy-4-methylpent-3-enylidene]amino]-1-hydroxyethenyl]but-2-enylidene]azanium.
What is the SMILES notation for ethane;[(Z)-2-[2-[[(2Z)-2-ethylidene-3-hydroxy-4-methylpent-3-enylidene]amino]-1-hydroxyethenyl]but-2-enylidene]azanium?
The canonical SMILES for ethane;[(Z)-2-[2-[[(2Z)-2-ethylidene-3-hydroxy-4-methylpent-3-enylidene]amino]-1-hydroxyethenyl]but-2-enylidene]azanium is C/C=C(/C=[NH2+])C(O)=C/N=C/C(=C/C)C(O)=C(C)C.CC.
What is the InChIKey of ethane;[(Z)-2-[2-[[(2Z)-2-ethylidene-3-hydroxy-4-methylpent-3-enylidene]amino]-1-hydroxyethenyl]but-2-enylidene]azanium?
The InChIKey is DDOQFCUVWMBJSW-CCAGBZKSSA-O. The full InChI is InChI=1S/C14H20N2O2.C2H6/c1-5-11(7-15)13(17)9-16-8-12(6-2)14(18)10(3)4;1-2/h5-9,15,17-18H,1-4H3;1-2H3/p+1/b11-5-,12-6-,13-9?,15-7?,16-8+;.
What are the key properties of ethane;[(Z)-2-[2-[[(2Z)-2-ethylidene-3-hydroxy-4-methylpent-3-enylidene]amino]-1-hydroxyethenyl]but-2-enylidene]azanium?
ethane;[(Z)-2-[2-[[(2Z)-2-ethylidene-3-hydroxy-4-methylpent-3-enylidene]amino]-1-hydroxyethenyl]but-2-enylidene]azanium has a molecular weight of 279.40 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(Z)-2-[2-[[(2Z)-2-ethylidene-3-hydroxy-4-methylpent-3-enylidene]amino]-1-hydroxyethenyl]but-2-enylidene]azanium is sourced from PubChem (CID 123283256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).