bis(2-carboxypropyl)-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium

C19H35N2O6+ — CID 101280738

IUPACbis(2-carboxypropyl)-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium
SMILESCC/C=C/CCC(=O)NCC[N+](CCO)(CC(C)C(=O)O)CC(C)C(=O)O
InChIInChI=1S/C19H34N2O6/c1-4-5-6-7-8-17(23)20-9-10-21(11-12-22,13-15(2)18(24)25)14-16(3)19(26)27/h5-6,15-16,22H,4,7-14H2,1-3H3,(H2-,20,23,24,25,26,27)/p+1/b6-5+
InChIKeyVXAPTHGBEOKSJE-AATRIKPKSA-O
MW387.50 g/mol
LogP1.10
Rot. Bonds15

About bis(2-carboxypropyl)-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium

bis(2-carboxypropyl)-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium (PubChem CID 101280738) has the molecular formula C19H35N2O6+ and a molecular weight of 387.50 g/mol. Its IUPAC name is bis(2-carboxypropyl)-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium.

Molecular Properties

Compound Namebis(2-carboxypropyl)-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium
PubChem CID101280738
Molecular FormulaC19H35N2O6+
Molecular Weight387.50 g/mol
Exact Mass387.25
IUPAC Namebis(2-carboxypropyl)-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium
SMILESCC/C=C/CCC(=O)NCC[N+](CCO)(CC(C)C(=O)O)CC(C)C(=O)O
InChIInChI=1S/C19H34N2O6/c1-4-5-6-7-8-17(23)20-9-10-21(11-12-22,13-15(2)18(24)25)14-16(3)19(26)27/h5-6,15-16,22H,4,7-14H2,1-3H3,(H2-,20,23,24,25,26,27)/p+1/b6-5+
InChIKeyVXAPTHGBEOKSJE-AATRIKPKSA-O
XLogP1.10
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

bis(3-carboxybutyl)-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium
CID 101280969
potassium 2-[[2-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]methyl]butanoate
CID 101281004
sodium 3-[2-carboxypropyl-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]-2-methylpropanoate
CID 101280726
calcium bis(3-[2-carboxyethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate)
CID 101280713
potassium 2-[carboxymethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate
CID 101280643
sodium 5-[4-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
CID 101281034
calcium bis(4-[3-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]-2-methylbutanoate)
CID 101281048
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 53374072
lithium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate
CID 101281967
bis(4-carboxybutyl)-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azanium
CID 101280939
2-[[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-hydroxypropanoic acid
CID 156963080
N-[2-(2-aminoethylamino)ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 139676066

Frequently Asked Questions

What is the IUPAC name of bis(2-carboxypropyl)-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium?
The IUPAC name of bis(2-carboxypropyl)-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium (CID 101280738) is bis(2-carboxypropyl)-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium.
What is the SMILES notation for bis(2-carboxypropyl)-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium?
The canonical SMILES for bis(2-carboxypropyl)-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium is CC/C=C/CCC(=O)NCC[N+](CCO)(CC(C)C(=O)O)CC(C)C(=O)O.
What is the InChIKey of bis(2-carboxypropyl)-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium?
The InChIKey is VXAPTHGBEOKSJE-AATRIKPKSA-O. The full InChI is InChI=1S/C19H34N2O6/c1-4-5-6-7-8-17(23)20-9-10-21(11-12-22,13-15(2)18(24)25)14-16(3)19(26)27/h5-6,15-16,22H,4,7-14H2,1-3H3,(H2-,20,23,24,25,26,27)/p+1/b6-5+.
What are the key properties of bis(2-carboxypropyl)-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium?
bis(2-carboxypropyl)-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium has a molecular weight of 387.50 g/mol, XLogP of 1.10, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-carboxypropyl)-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium is sourced from PubChem (CID 101280738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).