acetic acid;[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]azanium;1-(11-oxotridecyl)pyrrole-2,5-dione

C27H42N3O8+ — CID 161268578

IUPACacetic acid;[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]azanium;1-(11-oxotridecyl)pyrrole-2,5-dione
SMILESCC(=O)O.CCC(=O)CCCCCCCCCCN1C(=O)C=CC1=O.[NH3+]CC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C17H27NO3.C8H10N2O3.C2H4O2/c1-2-15(19)11-9-7-5-3-4-6-8-10-14-18-16(20)12-13-17(18)21;9-5-6(11)3-4-10-7(12)1-2-8(10)13;1-2(3)4/h12-13H,2-11,14H2,1H3;1-2H,3-5,9H2;1H3,(H,3,4)/p+1
InChIKeyYISKCXWFVNHFGW-UHFFFAOYSA-O
MW536.65 g/mol
LogP1.60
Rot. Bonds16

About acetic acid;[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]azanium;1-(11-oxotridecyl)pyrrole-2,5-dione

acetic acid;[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]azanium;1-(11-oxotridecyl)pyrrole-2,5-dione (PubChem CID 161268578) has the molecular formula C27H42N3O8+ and a molecular weight of 536.65 g/mol. Its IUPAC name is acetic acid;[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]azanium;1-(11-oxotridecyl)pyrrole-2,5-dione.

Molecular Properties

Compound Nameacetic acid;[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]azanium;1-(11-oxotridecyl)pyrrole-2,5-dione
PubChem CID161268578
Molecular FormulaC27H42N3O8+
Molecular Weight536.65 g/mol
Exact Mass536.30
IUPAC Nameacetic acid;[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]azanium;1-(11-oxotridecyl)pyrrole-2,5-dione
SMILESCC(=O)O.CCC(=O)CCCCCCCCCCN1C(=O)C=CC1=O.[NH3+]CC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C17H27NO3.C8H10N2O3.C2H4O2/c1-2-15(19)11-9-7-5-3-4-6-8-10-14-18-16(20)12-13-17(18)21;9-5-6(11)3-4-10-7(12)1-2-8(10)13;1-2(3)4/h12-13H,2-11,14H2,1H3;1-2H,3-5,9H2;1H3,(H,3,4)/p+1
InChIKeyYISKCXWFVNHFGW-UHFFFAOYSA-O
XLogP1.60
TPSA173.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.65
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]azanium;1-(11-oxotridecyl)pyrrole-2,5-dione?
The IUPAC name of acetic acid;[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]azanium;1-(11-oxotridecyl)pyrrole-2,5-dione (CID 161268578) is acetic acid;[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]azanium;1-(11-oxotridecyl)pyrrole-2,5-dione.
What is the SMILES notation for acetic acid;[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]azanium;1-(11-oxotridecyl)pyrrole-2,5-dione?
The canonical SMILES for acetic acid;[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]azanium;1-(11-oxotridecyl)pyrrole-2,5-dione is CC(=O)O.CCC(=O)CCCCCCCCCCN1C(=O)C=CC1=O.[NH3+]CC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of acetic acid;[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]azanium;1-(11-oxotridecyl)pyrrole-2,5-dione?
The InChIKey is YISKCXWFVNHFGW-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H27NO3.C8H10N2O3.C2H4O2/c1-2-15(19)11-9-7-5-3-4-6-8-10-14-18-16(20)12-13-17(18)21;9-5-6(11)3-4-10-7(12)1-2-8(10)13;1-2(3)4/h12-13H,2-11,14H2,1H3;1-2H,3-5,9H2;1H3,(H,3,4)/p+1.
What are the key properties of acetic acid;[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]azanium;1-(11-oxotridecyl)pyrrole-2,5-dione?
acetic acid;[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]azanium;1-(11-oxotridecyl)pyrrole-2,5-dione has a molecular weight of 536.65 g/mol, XLogP of 1.60, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]azanium;1-(11-oxotridecyl)pyrrole-2,5-dione is sourced from PubChem (CID 161268578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).