ethane;2-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienyl]guanidine

C12H21N3 — CID 145113577

IUPACethane;2-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienyl]guanidine
SMILESC=C/C=C\C(=C/C=C)CN=C(N)N.CC
InChIInChI=1S/C10H15N3.C2H6/c1-3-5-7-9(6-4-2)8-13-10(11)12;1-2/h3-7H,1-2,8H2,(H4,11,12,13);1-2H3/b7-5-,9-6+;
InChIKeyJGBPVPLJSUZIOG-UKRQJTKBSA-N
MW207.32 g/mol
LogP2.14
Rot. Bonds5

About ethane;2-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienyl]guanidine

ethane;2-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienyl]guanidine (PubChem CID 145113577) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is ethane;2-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienyl]guanidine.

Molecular Properties

Compound Nameethane;2-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienyl]guanidine
PubChem CID145113577
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Nameethane;2-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienyl]guanidine
SMILESC=C/C=C\C(=C/C=C)CN=C(N)N.CC
InChIInChI=1S/C10H15N3.C2H6/c1-3-5-7-9(6-4-2)8-13-10(11)12;1-2/h3-7H,1-2,8H2,(H4,11,12,13);1-2H3/b7-5-,9-6+;
InChIKeyJGBPVPLJSUZIOG-UKRQJTKBSA-N
XLogP2.14
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of ethane;2-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienyl]guanidine?
The IUPAC name of ethane;2-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienyl]guanidine (CID 145113577) is ethane;2-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienyl]guanidine.
What is the SMILES notation for ethane;2-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienyl]guanidine?
The canonical SMILES for ethane;2-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienyl]guanidine is C=C/C=C\C(=C/C=C)CN=C(N)N.CC.
What is the InChIKey of ethane;2-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienyl]guanidine?
The InChIKey is JGBPVPLJSUZIOG-UKRQJTKBSA-N. The full InChI is InChI=1S/C10H15N3.C2H6/c1-3-5-7-9(6-4-2)8-13-10(11)12;1-2/h3-7H,1-2,8H2,(H4,11,12,13);1-2H3/b7-5-,9-6+;.
What are the key properties of ethane;2-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienyl]guanidine?
ethane;2-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienyl]guanidine has a molecular weight of 207.32 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienyl]guanidine is sourced from PubChem (CID 145113577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).