1-N-[(3E,4Z)-6-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-(aminomethylidene)-3-prop-2-enylidene-2-pyridinyl]-2-methylpropane-1,2-diamine

C19H27N5 — CID 89231364

IUPAC1-N-[(3E,4Z)-6-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-(aminomethylidene)-3-prop-2-enylidene-2-pyridinyl]-2-methylpropane-1,2-diamine
SMILESC=C/C=C(\C=C/N)c1cc(=C/N)/c(=C\C=C)c(NCC(C)(C)N)n1
InChIInChI=1S/C19H27N5/c1-5-7-14(9-10-20)17-11-15(12-21)16(8-6-2)18(24-17)23-13-19(3,4)22/h5-12H,1-2,13,20-22H2,3-4H3,(H,23,24)/b10-9-,14-7+,15-12-,16-8+
InChIKeyVRBCBRBZFMFPNS-BMGDYZGNSA-N
MW325.46 g/mol
LogP0.94
Rot. Bonds7

About 1-N-[(3E,4Z)-6-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-(aminomethylidene)-3-prop-2-enylidene-2-pyridinyl]-2-methylpropane-1,2-diamine

1-N-[(3E,4Z)-6-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-(aminomethylidene)-3-prop-2-enylidene-2-pyridinyl]-2-methylpropane-1,2-diamine (PubChem CID 89231364) has the molecular formula C19H27N5 and a molecular weight of 325.46 g/mol. Its IUPAC name is 1-N-[(3E,4Z)-6-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-(aminomethylidene)-3-prop-2-enylidene-2-pyridinyl]-2-methylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-[(3E,4Z)-6-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-(aminomethylidene)-3-prop-2-enylidene-2-pyridinyl]-2-methylpropane-1,2-diamine
PubChem CID89231364
Molecular FormulaC19H27N5
Molecular Weight325.46 g/mol
Exact Mass325.23
IUPAC Name1-N-[(3E,4Z)-6-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-(aminomethylidene)-3-prop-2-enylidene-2-pyridinyl]-2-methylpropane-1,2-diamine
SMILESC=C/C=C(\C=C/N)c1cc(=C/N)/c(=C\C=C)c(NCC(C)(C)N)n1
InChIInChI=1S/C19H27N5/c1-5-7-14(9-10-20)17-11-15(12-21)16(8-6-2)18(24-17)23-13-19(3,4)22/h5-12H,1-2,13,20-22H2,3-4H3,(H,23,24)/b10-9-,14-7+,15-12-,16-8+
InChIKeyVRBCBRBZFMFPNS-BMGDYZGNSA-N
XLogP0.94
TPSA102.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 50.94
H-Bond Donors ≤ 54
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 1-N-[(3E,4Z)-6-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-(aminomethylidene)-3-prop-2-enylidene-2-pyridinyl]-2-methylpropane-1,2-diamine?
The IUPAC name of 1-N-[(3E,4Z)-6-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-(aminomethylidene)-3-prop-2-enylidene-2-pyridinyl]-2-methylpropane-1,2-diamine (CID 89231364) is 1-N-[(3E,4Z)-6-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-(aminomethylidene)-3-prop-2-enylidene-2-pyridinyl]-2-methylpropane-1,2-diamine.
What is the SMILES notation for 1-N-[(3E,4Z)-6-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-(aminomethylidene)-3-prop-2-enylidene-2-pyridinyl]-2-methylpropane-1,2-diamine?
The canonical SMILES for 1-N-[(3E,4Z)-6-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-(aminomethylidene)-3-prop-2-enylidene-2-pyridinyl]-2-methylpropane-1,2-diamine is C=C/C=C(\C=C/N)c1cc(=C/N)/c(=C\C=C)c(NCC(C)(C)N)n1.
What is the InChIKey of 1-N-[(3E,4Z)-6-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-(aminomethylidene)-3-prop-2-enylidene-2-pyridinyl]-2-methylpropane-1,2-diamine?
The InChIKey is VRBCBRBZFMFPNS-BMGDYZGNSA-N. The full InChI is InChI=1S/C19H27N5/c1-5-7-14(9-10-20)17-11-15(12-21)16(8-6-2)18(24-17)23-13-19(3,4)22/h5-12H,1-2,13,20-22H2,3-4H3,(H,23,24)/b10-9-,14-7+,15-12-,16-8+.
What are the key properties of 1-N-[(3E,4Z)-6-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-(aminomethylidene)-3-prop-2-enylidene-2-pyridinyl]-2-methylpropane-1,2-diamine?
1-N-[(3E,4Z)-6-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-(aminomethylidene)-3-prop-2-enylidene-2-pyridinyl]-2-methylpropane-1,2-diamine has a molecular weight of 325.46 g/mol, XLogP of 0.94, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3E,4Z)-6-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-(aminomethylidene)-3-prop-2-enylidene-2-pyridinyl]-2-methylpropane-1,2-diamine is sourced from PubChem (CID 89231364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).