4-[[(3S,5S,6R,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carbonyl]amino]butyl-trimethylazanium

C24H35N4O4+ — CID 23863739

IUPAC4-[[(3S,5S,6R,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carbonyl]amino]butyl-trimethylazanium
SMILESC[N+](C)(C)CCCCNC(=O)[C@H]1C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2[C@H]1c1ccc(O)cc1
InChIInChI=1S/C24H34N4O4/c1-28(2,3)14-5-4-12-25-22(30)18-15-20-23(31)26-13-6-7-19(26)24(32)27(20)21(18)16-8-10-17(29)11-9-16/h8-11,18-21H,4-7,12-15H2,1-3H3,(H-,25,29,30)/p+1/t18-,19-,20-,21-/m0/s1
InChIKeyLOBOCHFWHSQCFQ-TUFLPTIASA-O
MW443.57 g/mol
LogP1.26
Rot. Bonds7

About 4-[[(3S,5S,6R,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carbonyl]amino]butyl-trimethylazanium

4-[[(3S,5S,6R,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carbonyl]amino]butyl-trimethylazanium (PubChem CID 23863739) has the molecular formula C24H35N4O4+ and a molecular weight of 443.57 g/mol. Its IUPAC name is 4-[[(3S,5S,6R,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carbonyl]amino]butyl-trimethylazanium.

Molecular Properties

Compound Name4-[[(3S,5S,6R,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carbonyl]amino]butyl-trimethylazanium
PubChem CID23863739
Molecular FormulaC24H35N4O4+
Molecular Weight443.57 g/mol
Exact Mass443.27
IUPAC Name4-[[(3S,5S,6R,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carbonyl]amino]butyl-trimethylazanium
SMILESC[N+](C)(C)CCCCNC(=O)[C@H]1C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2[C@H]1c1ccc(O)cc1
InChIInChI=1S/C24H34N4O4/c1-28(2,3)14-5-4-12-25-22(30)18-15-20-23(31)26-13-6-7-19(26)24(32)27(20)21(18)16-8-10-17(29)11-9-16/h8-11,18-21H,4-7,12-15H2,1-3H3,(H-,25,29,30)/p+1/t18-,19-,20-,21-/m0/s1
InChIKeyLOBOCHFWHSQCFQ-TUFLPTIASA-O
XLogP1.26
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,5S,6R,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carbonyl]amino]butyl-trimethylazanium?
The IUPAC name of 4-[[(3S,5S,6R,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carbonyl]amino]butyl-trimethylazanium (CID 23863739) is 4-[[(3S,5S,6R,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carbonyl]amino]butyl-trimethylazanium.
What is the SMILES notation for 4-[[(3S,5S,6R,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carbonyl]amino]butyl-trimethylazanium?
The canonical SMILES for 4-[[(3S,5S,6R,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carbonyl]amino]butyl-trimethylazanium is C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2[C@H]1c1ccc(O)cc1.
What is the InChIKey of 4-[[(3S,5S,6R,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carbonyl]amino]butyl-trimethylazanium?
The InChIKey is LOBOCHFWHSQCFQ-TUFLPTIASA-O. The full InChI is InChI=1S/C24H34N4O4/c1-28(2,3)14-5-4-12-25-22(30)18-15-20-23(31)26-13-6-7-19(26)24(32)27(20)21(18)16-8-10-17(29)11-9-16/h8-11,18-21H,4-7,12-15H2,1-3H3,(H-,25,29,30)/p+1/t18-,19-,20-,21-/m0/s1.
What are the key properties of 4-[[(3S,5S,6R,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carbonyl]amino]butyl-trimethylazanium?
4-[[(3S,5S,6R,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carbonyl]amino]butyl-trimethylazanium has a molecular weight of 443.57 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,5S,6R,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carbonyl]amino]butyl-trimethylazanium is sourced from PubChem (CID 23863739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).