1-(5-aminopentyl)-4-[2-carboxy-2-(sulfinatoamino)hexyl]benzene

C18H29N2O4S- — CID 174441029

IUPAC1-(5-aminopentyl)-4-[2-carboxy-2-(sulfinatoamino)hexyl]benzene
SMILESCCCCC(Cc1ccc(CCCCCN)cc1)(NS(=O)[O-])C(=O)O
InChIInChI=1S/C18H30N2O4S/c1-2-3-12-18(17(21)22,20-25(23)24)14-16-10-8-15(9-11-16)7-5-4-6-13-19/h8-11,20H,2-7,12-14,19H2,1H3,(H,21,22)(H,23,24)/p-1
InChIKeyNAWCMLUFCKWAIU-UHFFFAOYSA-M
MW369.51 g/mol
LogP2.30
Rot. Bonds13

About 1-(5-aminopentyl)-4-[2-carboxy-2-(sulfinatoamino)hexyl]benzene

1-(5-aminopentyl)-4-[2-carboxy-2-(sulfinatoamino)hexyl]benzene (PubChem CID 174441029) has the molecular formula C18H29N2O4S- and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-(5-aminopentyl)-4-[2-carboxy-2-(sulfinatoamino)hexyl]benzene.

Molecular Properties

Compound Name1-(5-aminopentyl)-4-[2-carboxy-2-(sulfinatoamino)hexyl]benzene
PubChem CID174441029
Molecular FormulaC18H29N2O4S-
Molecular Weight369.51 g/mol
Exact Mass369.19
IUPAC Name1-(5-aminopentyl)-4-[2-carboxy-2-(sulfinatoamino)hexyl]benzene
SMILESCCCCC(Cc1ccc(CCCCCN)cc1)(NS(=O)[O-])C(=O)O
InChIInChI=1S/C18H30N2O4S/c1-2-3-12-18(17(21)22,20-25(23)24)14-16-10-8-15(9-11-16)7-5-4-6-13-19/h8-11,20H,2-7,12-14,19H2,1H3,(H,21,22)(H,23,24)/p-1
InChIKeyNAWCMLUFCKWAIU-UHFFFAOYSA-M
XLogP2.30
TPSA115.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-2-(sulfinoamino)hexanoic acid
CID 174440306
6-(4-propylphenyl)hexan-1-amine
CID 65300510
6-amino-N-(4-pentylphenyl)hexanamide
CID 61248961
1-[4-(4-aminobutyl)phenyl]-2-methylpropan-2-ol
CID 117115615
acetic acid;N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine
CID 71329851
sodium 2-(4-tridecylphenyl)acetate
CID 23717024
sodium;hydrogen sulfite;4-nonylphenol
CID 174890195
acetic acid;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
CID 46207226
butan-1-amine;dodecylbenzene
CID 158824240
4-[4-(4-aminobutyl)phenyl]butan-1-amine
CID 13016028
sodium 4-octylbenzenesulfinate
CID 23714330
4-(4-heptylphenyl)-4-oxobutanoic acid
CID 2801472

Frequently Asked Questions

What is the IUPAC name of 1-(5-aminopentyl)-4-[2-carboxy-2-(sulfinatoamino)hexyl]benzene?
The IUPAC name of 1-(5-aminopentyl)-4-[2-carboxy-2-(sulfinatoamino)hexyl]benzene (CID 174441029) is 1-(5-aminopentyl)-4-[2-carboxy-2-(sulfinatoamino)hexyl]benzene.
What is the SMILES notation for 1-(5-aminopentyl)-4-[2-carboxy-2-(sulfinatoamino)hexyl]benzene?
The canonical SMILES for 1-(5-aminopentyl)-4-[2-carboxy-2-(sulfinatoamino)hexyl]benzene is CCCCC(Cc1ccc(CCCCCN)cc1)(NS(=O)[O-])C(=O)O.
What is the InChIKey of 1-(5-aminopentyl)-4-[2-carboxy-2-(sulfinatoamino)hexyl]benzene?
The InChIKey is NAWCMLUFCKWAIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H30N2O4S/c1-2-3-12-18(17(21)22,20-25(23)24)14-16-10-8-15(9-11-16)7-5-4-6-13-19/h8-11,20H,2-7,12-14,19H2,1H3,(H,21,22)(H,23,24)/p-1.
What are the key properties of 1-(5-aminopentyl)-4-[2-carboxy-2-(sulfinatoamino)hexyl]benzene?
1-(5-aminopentyl)-4-[2-carboxy-2-(sulfinatoamino)hexyl]benzene has a molecular weight of 369.51 g/mol, XLogP of 2.30, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-aminopentyl)-4-[2-carboxy-2-(sulfinatoamino)hexyl]benzene is sourced from PubChem (CID 174441029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).