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

C22H36N2O2+2 — CID 87139605

IUPAC[1-carboxy-3-[tris(prop-2-enyl)azaniumyl]propan-2-yl]-tris(prop-2-enyl)azanium
SMILESC=CC[N+](CC=C)(CC=C)CC(CC(=O)O)[N+](CC=C)(CC=C)CC=C
InChIInChI=1S/C22H35N2O2/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/q+1/p+1
InChIKeyRFCFPMNQNHANGG-UHFFFAOYSA-O
MW360.54 g/mol
LogP3.58
Rot. Bonds17

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

[1-carboxy-3-[tris(prop-2-enyl)azaniumyl]propan-2-yl]-tris(prop-2-enyl)azanium (PubChem CID 87139605) has the molecular formula C22H36N2O2+2 and a molecular weight of 360.54 g/mol. Its IUPAC name is [1-carboxy-3-[tris(prop-2-enyl)azaniumyl]propan-2-yl]-tris(prop-2-enyl)azanium.

Molecular Properties

Compound Name[1-carboxy-3-[tris(prop-2-enyl)azaniumyl]propan-2-yl]-tris(prop-2-enyl)azanium
PubChem CID87139605
Molecular FormulaC22H36N2O2+2
Molecular Weight360.54 g/mol
Exact Mass360.28
IUPAC Name[1-carboxy-3-[tris(prop-2-enyl)azaniumyl]propan-2-yl]-tris(prop-2-enyl)azanium
SMILESC=CC[N+](CC=C)(CC=C)CC(CC(=O)O)[N+](CC=C)(CC=C)CC=C
InChIInChI=1S/C22H35N2O2/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/q+1/p+1
InChIKeyRFCFPMNQNHANGG-UHFFFAOYSA-O
XLogP3.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 53.58
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

[4-Ethoxy-4-oxo-1-[tris(prop-2-enyl)azaniumyl]butan-2-yl]-tris(prop-2-enyl)azanium
CID 87139637
[1-Carboxy-3-[tris(prop-2-enyl)azaniumyl]propan-2-yl]-tris(prop-2-enyl)azanium;dihydrochloride
CID 87139709
3-Amino-4-[bis(prop-2-enyl)amino]butanoic acid
CID 87569151
3-(Dimethylamino)-4-(prop-2-enylamino)butanoic acid
CID 88169968
3,4-Bis[bis(prop-2-enyl)amino]butanoic acid
CID 118195049
4-[Propan-2-yl(prop-2-enyl)amino]butanoic acid
CID 60835222
4-[2-Carboxyethyl(prop-2-enyl)amino]butanoic acid
CID 82330573
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

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?
The IUPAC name of [1-carboxy-3-[tris(prop-2-enyl)azaniumyl]propan-2-yl]-tris(prop-2-enyl)azanium (CID 87139605) is [1-carboxy-3-[tris(prop-2-enyl)azaniumyl]propan-2-yl]-tris(prop-2-enyl)azanium.
What is the SMILES notation for [1-carboxy-3-[tris(prop-2-enyl)azaniumyl]propan-2-yl]-tris(prop-2-enyl)azanium?
The canonical SMILES for [1-carboxy-3-[tris(prop-2-enyl)azaniumyl]propan-2-yl]-tris(prop-2-enyl)azanium is C=CC[N+](CC=C)(CC=C)CC(CC(=O)O)[N+](CC=C)(CC=C)CC=C.
What is the InChIKey of [1-carboxy-3-[tris(prop-2-enyl)azaniumyl]propan-2-yl]-tris(prop-2-enyl)azanium?
The InChIKey is RFCFPMNQNHANGG-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H35N2O2/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/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?
[1-carboxy-3-[tris(prop-2-enyl)azaniumyl]propan-2-yl]-tris(prop-2-enyl)azanium has a molecular weight of 360.54 g/mol, XLogP of 3.58, 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 is sourced from PubChem (CID 87139605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).