2-[3-methylbutyl-[2-(6-oxoheptylamino)ethyl]amino]ethanesulfonic acid

C16H34N2O4S — CID 158718439

IUPAC2-[3-methylbutyl-[2-(6-oxoheptylamino)ethyl]amino]ethanesulfonic acid
SMILESCC(=O)CCCCCNCCN(CCC(C)C)CCS(=O)(=O)O
InChIInChI=1S/C16H34N2O4S/c1-15(2)8-11-18(13-14-23(20,21)22)12-10-17-9-6-4-5-7-16(3)19/h15,17H,4-14H2,1-3H3,(H,20,21,22)
InChIKeyRPBGMUPKTLVJTI-UHFFFAOYSA-N
MW350.53 g/mol
LogP1.96
Rot. Bonds15

About 2-[3-methylbutyl-[2-(6-oxoheptylamino)ethyl]amino]ethanesulfonic acid

2-[3-methylbutyl-[2-(6-oxoheptylamino)ethyl]amino]ethanesulfonic acid (PubChem CID 158718439) has the molecular formula C16H34N2O4S and a molecular weight of 350.53 g/mol. Its IUPAC name is 2-[3-methylbutyl-[2-(6-oxoheptylamino)ethyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[3-methylbutyl-[2-(6-oxoheptylamino)ethyl]amino]ethanesulfonic acid
PubChem CID158718439
Molecular FormulaC16H34N2O4S
Molecular Weight350.53 g/mol
Exact Mass350.22
IUPAC Name2-[3-methylbutyl-[2-(6-oxoheptylamino)ethyl]amino]ethanesulfonic acid
SMILESCC(=O)CCCCCNCCN(CCC(C)C)CCS(=O)(=O)O
InChIInChI=1S/C16H34N2O4S/c1-15(2)8-11-18(13-14-23(20,21)22)12-10-17-9-6-4-5-7-16(3)19/h15,17H,4-14H2,1-3H3,(H,20,21,22)
InChIKeyRPBGMUPKTLVJTI-UHFFFAOYSA-N
XLogP1.96
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethane;10-(8-methylnonylamino)decan-2-one;molecular hydrogen
CID 169159535
6-[bis(3-methylbutyl)amino]hexan-2-one
CID 107870512
18-methylnonadecan-2-one
CID 90921447
8-methylnonan-2-one
CID 528744
2-(12-methyltridecanoylamino)ethanesulfonic acid
CID 87792920
7-methyl-N-(7-methyloctyl)octan-1-amine;7-methyloctanoic acid
CID 172838661
4-oxopentane-1-sulfonic acid
CID 58091797
N',N'-bis(3-methylbutyl)-N-(3-propan-2-yloxypropyl)ethane-1,2-diamine
CID 107871434
8-(ethylamino)octan-2-one
CID 170584616
N-(4-methylpentyl)-N',N'-dipropylethane-1,2-diamine
CID 62574119
5-[2-[di(propan-2-yl)amino]ethylamino]pentanamide
CID 114281581
14-methylpentadecane-2,8-dione
CID 159096890

Frequently Asked Questions

What is the IUPAC name of 2-[3-methylbutyl-[2-(6-oxoheptylamino)ethyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[3-methylbutyl-[2-(6-oxoheptylamino)ethyl]amino]ethanesulfonic acid (CID 158718439) is 2-[3-methylbutyl-[2-(6-oxoheptylamino)ethyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[3-methylbutyl-[2-(6-oxoheptylamino)ethyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[3-methylbutyl-[2-(6-oxoheptylamino)ethyl]amino]ethanesulfonic acid is CC(=O)CCCCCNCCN(CCC(C)C)CCS(=O)(=O)O.
What is the InChIKey of 2-[3-methylbutyl-[2-(6-oxoheptylamino)ethyl]amino]ethanesulfonic acid?
The InChIKey is RPBGMUPKTLVJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2O4S/c1-15(2)8-11-18(13-14-23(20,21)22)12-10-17-9-6-4-5-7-16(3)19/h15,17H,4-14H2,1-3H3,(H,20,21,22).
What are the key properties of 2-[3-methylbutyl-[2-(6-oxoheptylamino)ethyl]amino]ethanesulfonic acid?
2-[3-methylbutyl-[2-(6-oxoheptylamino)ethyl]amino]ethanesulfonic acid has a molecular weight of 350.53 g/mol, XLogP of 1.96, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methylbutyl-[2-(6-oxoheptylamino)ethyl]amino]ethanesulfonic acid is sourced from PubChem (CID 158718439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).