2-[8-(2,6-diaminohexanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid;dihydrochloride

C27H52Cl2N4O4S — CID 164616656

About 2-[8-(2,6-diaminohexanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid;dihydrochloride

2-[8-(2,6-diaminohexanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid;dihydrochloride (PubChem CID 164616656) has the molecular formula C27H52Cl2N4O4S and a molecular weight of 599.71 g/mol. Its IUPAC name is 2-[8-(2,6-diaminohexanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid;dihydrochloride.

Molecular Properties

• Compound Name: 2-[8-(2,6-diaminohexanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid;dihydrochloride
• PubChem CID: 164616656
• Molecular Formula: C27H52Cl2N4O4S
• Molecular Weight: 599.71 g/mol
• Exact Mass: 598.31
• IUPAC Name: 2-[8-(2,6-diaminohexanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid;dihydrochloride
• SMILES: CCCCCCCCCCCCN1C(=O)C(CC(=O)O)SC12CCN(C(=O)C(N)CCCCN)CC2.Cl.Cl
• InChI: InChI=1S/C27H50N4O4S.2ClH/c1-2-3-4-5-6-7-8-9-10-13-18-31-26(35)23(21-24(32)33)36-27(31)15-19-30(20-16-27)25(34)22(29)14-11-12-17-28;;/h22-23H,2-21,28-29H2,1H3,(H,32,33);2*1H
• InChIKey: HMOPOYUKDGLYOJ-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 129.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.71
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[8-(2,6-diaminohexanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid;dihydrochloride?

The IUPAC name of 2-[8-(2,6-diaminohexanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid;dihydrochloride (CID 164616656) is 2-[8-(2,6-diaminohexanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid;dihydrochloride.

What is the SMILES notation for 2-[8-(2,6-diaminohexanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid;dihydrochloride?

The canonical SMILES for 2-[8-(2,6-diaminohexanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid;dihydrochloride is CCCCCCCCCCCCN1C(=O)C(CC(=O)O)SC12CCN(C(=O)C(N)CCCCN)CC2.Cl.Cl.

What is the InChIKey of 2-[8-(2,6-diaminohexanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid;dihydrochloride?

The InChIKey is HMOPOYUKDGLYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N4O4S.2ClH/c1-2-3-4-5-6-7-8-9-10-13-18-31-26(35)23(21-24(32)33)36-27(31)15-19-30(20-16-27)25(34)22(29)14-11-12-17-28;;/h22-23H,2-21,28-29H2,1H3,(H,32,33);2*1H.

What are the key properties of 2-[8-(2,6-diaminohexanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid;dihydrochloride?

2-[8-(2,6-diaminohexanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid;dihydrochloride has a molecular weight of 599.71 g/mol, XLogP of 4.94, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(2,6-diaminohexanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid;dihydrochloride is sourced from PubChem (CID 164616656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).