(2E,3E)-3-amino-2-(aminomethylidene)-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-1-ol

C12H22N4O — CID 88849347

IUPAC(2E,3E)-3-amino-2-(aminomethylidene)-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-1-ol
SMILESC=C(/C=C(N)\C(=C/N)CO)N1CCN(C)CC1
InChIInChI=1S/C12H22N4O/c1-10(7-12(14)11(8-13)9-17)16-5-3-15(2)4-6-16/h7-8,17H,1,3-6,9,13-14H2,2H3/b11-8-,12-7+
InChIKeyAJPJBNKVMPVTSW-MVOOLVRYSA-N
MW238.33 g/mol
LogP-0.57
Rot. Bonds4

About (2E,3E)-3-amino-2-(aminomethylidene)-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-1-ol

(2E,3E)-3-amino-2-(aminomethylidene)-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-1-ol (PubChem CID 88849347) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is (2E,3E)-3-amino-2-(aminomethylidene)-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-1-ol.

Molecular Properties

Compound Name(2E,3E)-3-amino-2-(aminomethylidene)-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-1-ol
PubChem CID88849347
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name(2E,3E)-3-amino-2-(aminomethylidene)-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-1-ol
SMILESC=C(/C=C(N)\C(=C/N)CO)N1CCN(C)CC1
InChIInChI=1S/C12H22N4O/c1-10(7-12(14)11(8-13)9-17)16-5-3-15(2)4-6-16/h7-8,17H,1,3-6,9,13-14H2,2H3/b11-8-,12-7+
InChIKeyAJPJBNKVMPVTSW-MVOOLVRYSA-N
XLogP-0.57
TPSA78.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,3E)-3-amino-2-(aminomethylidene)-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-1-ol?
The IUPAC name of (2E,3E)-3-amino-2-(aminomethylidene)-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-1-ol (CID 88849347) is (2E,3E)-3-amino-2-(aminomethylidene)-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-1-ol.
What is the SMILES notation for (2E,3E)-3-amino-2-(aminomethylidene)-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-1-ol?
The canonical SMILES for (2E,3E)-3-amino-2-(aminomethylidene)-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-1-ol is C=C(/C=C(N)\C(=C/N)CO)N1CCN(C)CC1.
What is the InChIKey of (2E,3E)-3-amino-2-(aminomethylidene)-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-1-ol?
The InChIKey is AJPJBNKVMPVTSW-MVOOLVRYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-10(7-12(14)11(8-13)9-17)16-5-3-15(2)4-6-16/h7-8,17H,1,3-6,9,13-14H2,2H3/b11-8-,12-7+.
What are the key properties of (2E,3E)-3-amino-2-(aminomethylidene)-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-1-ol?
(2E,3E)-3-amino-2-(aminomethylidene)-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-1-ol has a molecular weight of 238.33 g/mol, XLogP of -0.57, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-3-amino-2-(aminomethylidene)-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-1-ol is sourced from PubChem (CID 88849347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).