[1-carboxy-3-[tris(prop-2-enyl)azaniumyl]propan-2-yl]-tris(prop-2-enyl)azanium;dihydrochloride

C22H38Cl2N2O2+2 — CID 87139709

IUPAC[1-carboxy-3-[tris(prop-2-enyl)azaniumyl]propan-2-yl]-tris(prop-2-enyl)azanium;dihydrochloride
SMILESC=CC[N+](CC=C)(CC=C)CC(CC(=O)O)[N+](CC=C)(CC=C)CC=C.Cl.Cl
InChIInChI=1S/C22H35N2O2.2ClH/c1-7-13-23(14-8-2,15-9-3)20-21(19-22(25)26)24(16-10-4,17-11-5)18-12-6;;/h7-12,21H,1-6,13-20H2;2*1H/q+1;;/p+1
InChIKeyPZKMQWDUSLJLCJ-UHFFFAOYSA-O
MW433.46 g/mol
LogP4.42
Rot. Bonds17

About [1-carboxy-3-[tris(prop-2-enyl)azaniumyl]propan-2-yl]-tris(prop-2-enyl)azanium;dihydrochloride

[1-carboxy-3-[tris(prop-2-enyl)azaniumyl]propan-2-yl]-tris(prop-2-enyl)azanium;dihydrochloride (PubChem CID 87139709) has the molecular formula C22H38Cl2N2O2+2 and a molecular weight of 433.46 g/mol. Its IUPAC name is [1-carboxy-3-[tris(prop-2-enyl)azaniumyl]propan-2-yl]-tris(prop-2-enyl)azanium;dihydrochloride.

Molecular Properties

Compound Name[1-carboxy-3-[tris(prop-2-enyl)azaniumyl]propan-2-yl]-tris(prop-2-enyl)azanium;dihydrochloride
PubChem CID87139709
Molecular FormulaC22H38Cl2N2O2+2
Molecular Weight433.46 g/mol
Exact Mass432.23
IUPAC Name[1-carboxy-3-[tris(prop-2-enyl)azaniumyl]propan-2-yl]-tris(prop-2-enyl)azanium;dihydrochloride
SMILESC=CC[N+](CC=C)(CC=C)CC(CC(=O)O)[N+](CC=C)(CC=C)CC=C.Cl.Cl
InChIInChI=1S/C22H35N2O2.2ClH/c1-7-13-23(14-8-2,15-9-3)20-21(19-22(25)26)24(16-10-4,17-11-5)18-12-6;;/h7-12,21H,1-6,13-20H2;2*1H/q+1;;/p+1
InChIKeyPZKMQWDUSLJLCJ-UHFFFAOYSA-O
XLogP4.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[1-Carboxy-3-[tris(prop-2-enyl)azaniumyl]propan-2-yl]-tris(prop-2-enyl)azanium
CID 87139605
3-Amino-4-[bis(prop-2-enyl)amino]butanoic acid
CID 87569151
3,4-Bis[bis(prop-2-enyl)amino]butanoic acid
CID 118195049
2-(1-Methyl-4-prop-2-enylpiperazin-2-yl)acetic acid
CID 84115638
2-(4-Methyl-1-prop-2-enylpiperazin-2-yl)acetic acid
CID 84115661
2-(1,5-Dimethyl-4-prop-2-enylpiperazin-2-yl)acetic acid
CID 84122967
2-(1,6-Dimethyl-4-prop-2-enylpiperazin-2-yl)acetic acid
CID 84122974
2-(4,6-Dimethyl-1-prop-2-enylpiperazin-2-yl)acetic acid
CID 84123002
2-(4,5-Dimethyl-1-prop-2-enylpiperazin-2-yl)acetic acid
CID 84123008
2-(1-Methyl-4-prop-2-enyl-1,4-diazepan-2-yl)acetic acid
CID 84123016
2-(4-Methyl-1-prop-2-enyl-1,4-diazepan-2-yl)acetic acid
CID 84123024
2-(1,5-Dimethyl-4-prop-2-enyl-1,4-diazepan-2-yl)acetic acid
CID 84134491

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-3-[tris(prop-2-enyl)azaniumyl]propan-2-yl]-tris(prop-2-enyl)azanium;dihydrochloride?
The IUPAC name of [1-carboxy-3-[tris(prop-2-enyl)azaniumyl]propan-2-yl]-tris(prop-2-enyl)azanium;dihydrochloride (CID 87139709) is [1-carboxy-3-[tris(prop-2-enyl)azaniumyl]propan-2-yl]-tris(prop-2-enyl)azanium;dihydrochloride.
What is the SMILES notation for [1-carboxy-3-[tris(prop-2-enyl)azaniumyl]propan-2-yl]-tris(prop-2-enyl)azanium;dihydrochloride?
The canonical SMILES for [1-carboxy-3-[tris(prop-2-enyl)azaniumyl]propan-2-yl]-tris(prop-2-enyl)azanium;dihydrochloride is C=CC[N+](CC=C)(CC=C)CC(CC(=O)O)[N+](CC=C)(CC=C)CC=C.Cl.Cl.
What is the InChIKey of [1-carboxy-3-[tris(prop-2-enyl)azaniumyl]propan-2-yl]-tris(prop-2-enyl)azanium;dihydrochloride?
The InChIKey is PZKMQWDUSLJLCJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H35N2O2.2ClH/c1-7-13-23(14-8-2,15-9-3)20-21(19-22(25)26)24(16-10-4,17-11-5)18-12-6;;/h7-12,21H,1-6,13-20H2;2*1H/q+1;;/p+1.
What are the key properties of [1-carboxy-3-[tris(prop-2-enyl)azaniumyl]propan-2-yl]-tris(prop-2-enyl)azanium;dihydrochloride?
[1-carboxy-3-[tris(prop-2-enyl)azaniumyl]propan-2-yl]-tris(prop-2-enyl)azanium;dihydrochloride has a molecular weight of 433.46 g/mol, XLogP of 4.42, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-3-[tris(prop-2-enyl)azaniumyl]propan-2-yl]-tris(prop-2-enyl)azanium;dihydrochloride is sourced from PubChem (CID 87139709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).