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

C18H24BrN5 — CID 89231366

IUPAC1-N-[(3E,4Z)-6-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-(aminomethylidene)-3-prop-2-enylidene-2-pyridinyl]-3-bromopropane-1,2-diamine
SMILESC=C/C=C(\C=C/N)c1cc(=C/N)/c(=C\C=C)c(NCC(N)CBr)n1
InChIInChI=1S/C18H24BrN5/c1-3-5-13(7-8-20)17-9-14(11-21)16(6-4-2)18(24-17)23-12-15(22)10-19/h3-9,11,15H,1-2,10,12,20-22H2,(H,23,24)/b8-7-,13-5+,14-11-,16-6+
InChIKeyYBMCWBNAGQLJTC-OKSVQFFRSA-N
MW390.33 g/mol
LogP0.92
Rot. Bonds8

About 1-N-[(3E,4Z)-6-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-(aminomethylidene)-3-prop-2-enylidene-2-pyridinyl]-3-bromopropane-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]-3-bromopropane-1,2-diamine (PubChem CID 89231366) has the molecular formula C18H24BrN5 and a molecular weight of 390.33 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]-3-bromopropane-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]-3-bromopropane-1,2-diamine
PubChem CID89231366
Molecular FormulaC18H24BrN5
Molecular Weight390.33 g/mol
Exact Mass389.12
IUPAC Name1-N-[(3E,4Z)-6-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-(aminomethylidene)-3-prop-2-enylidene-2-pyridinyl]-3-bromopropane-1,2-diamine
SMILESC=C/C=C(\C=C/N)c1cc(=C/N)/c(=C\C=C)c(NCC(N)CBr)n1
InChIInChI=1S/C18H24BrN5/c1-3-5-13(7-8-20)17-9-14(11-21)16(6-4-2)18(24-17)23-12-15(22)10-19/h3-9,11,15H,1-2,10,12,20-22H2,(H,23,24)/b8-7-,13-5+,14-11-,16-6+
InChIKeyYBMCWBNAGQLJTC-OKSVQFFRSA-N
XLogP0.92
TPSA102.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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]-3-bromopropane-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]-3-bromopropane-1,2-diamine (CID 89231366) is 1-N-[(3E,4Z)-6-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-(aminomethylidene)-3-prop-2-enylidene-2-pyridinyl]-3-bromopropane-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]-3-bromopropane-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]-3-bromopropane-1,2-diamine is C=C/C=C(\C=C/N)c1cc(=C/N)/c(=C\C=C)c(NCC(N)CBr)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]-3-bromopropane-1,2-diamine?
The InChIKey is YBMCWBNAGQLJTC-OKSVQFFRSA-N. The full InChI is InChI=1S/C18H24BrN5/c1-3-5-13(7-8-20)17-9-14(11-21)16(6-4-2)18(24-17)23-12-15(22)10-19/h3-9,11,15H,1-2,10,12,20-22H2,(H,23,24)/b8-7-,13-5+,14-11-,16-6+.
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]-3-bromopropane-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]-3-bromopropane-1,2-diamine has a molecular weight of 390.33 g/mol, XLogP of 0.92, 8 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]-3-bromopropane-1,2-diamine is sourced from PubChem (CID 89231366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).