1,4,6,9,11,14,17,19,22,24,29,31,34,36-tetradecazabicyclo[12.12.12]octatriacontane-5,10,18,23,30,35-hexone

C24H48N14O6 — CID 172643135

IUPAC1,4,6,9,11,14,17,19,22,24,29,31,34,36-tetradecazabicyclo[12.12.12]octatriacontane-5,10,18,23,30,35-hexone
SMILESO=C1NCCNC(=O)NCCN2CCNC(=O)NCCNC(=O)NCCN(CCN1)CCNC(=O)NCCNC(=O)NCC2
InChIInChI=1S/C24H48N14O6/c39-19-25-1-2-26-20(40)32-8-14-38-17-11-35-23(43)29-5-3-27-21(41)33-9-15-37(13-7-31-19)16-10-34-22(42)28-4-6-30-24(44)36-12-18-38/h1-18H2,(H2,25,31,39)(H2,26,32,40)(H2,27,33,41)(H2,28,34,42)(H2,29,35,43)(H2,30,36,44)
InChIKeyISAMLAVCFRPHQT-UHFFFAOYSA-N
MW628.74 g/mol
LogP-4.59
Rot. Bonds

About 1,4,6,9,11,14,17,19,22,24,29,31,34,36-tetradecazabicyclo[12.12.12]octatriacontane-5,10,18,23,30,35-hexone

1,4,6,9,11,14,17,19,22,24,29,31,34,36-tetradecazabicyclo[12.12.12]octatriacontane-5,10,18,23,30,35-hexone (PubChem CID 172643135) has the molecular formula C24H48N14O6 and a molecular weight of 628.74 g/mol. Its IUPAC name is 1,4,6,9,11,14,17,19,22,24,29,31,34,36-tetradecazabicyclo[12.12.12]octatriacontane-5,10,18,23,30,35-hexone.

Molecular Properties

Compound Name1,4,6,9,11,14,17,19,22,24,29,31,34,36-tetradecazabicyclo[12.12.12]octatriacontane-5,10,18,23,30,35-hexone
PubChem CID172643135
Molecular FormulaC24H48N14O6
Molecular Weight628.74 g/mol
Exact Mass628.39
IUPAC Name1,4,6,9,11,14,17,19,22,24,29,31,34,36-tetradecazabicyclo[12.12.12]octatriacontane-5,10,18,23,30,35-hexone
SMILESO=C1NCCNC(=O)NCCN2CCNC(=O)NCCNC(=O)NCCN(CCN1)CCNC(=O)NCCNC(=O)NCC2
InChIInChI=1S/C24H48N14O6/c39-19-25-1-2-26-20(40)32-8-14-38-17-11-35-23(43)29-5-3-27-21(41)33-9-15-37(13-7-31-19)16-10-34-22(42)28-4-6-30-24(44)36-12-18-38/h1-18H2,(H2,25,31,39)(H2,26,32,40)(H2,27,33,41)(H2,28,34,42)(H2,29,35,43)(H2,30,36,44)
InChIKeyISAMLAVCFRPHQT-UHFFFAOYSA-N
XLogP-4.59
TPSA253.26 Ų
H-Bond Donors12
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.74
LogP ≤ 5-4.59
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 108

Analyze 1,4,6,9,11,14,17,19,22,24,29,31,34,36-tetradecazabicyclo[12.12.12]octatriacontane-5,10,18,23,30,35-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,4,6,9,11,14,17,19,22,24,29,31,34,36-tetradecazabicyclo[12.12.12]octatriacontane-5,10,18,23,30,35-hexone?
The IUPAC name of 1,4,6,9,11,14,17,19,22,24,29,31,34,36-tetradecazabicyclo[12.12.12]octatriacontane-5,10,18,23,30,35-hexone (CID 172643135) is 1,4,6,9,11,14,17,19,22,24,29,31,34,36-tetradecazabicyclo[12.12.12]octatriacontane-5,10,18,23,30,35-hexone.
What is the SMILES notation for 1,4,6,9,11,14,17,19,22,24,29,31,34,36-tetradecazabicyclo[12.12.12]octatriacontane-5,10,18,23,30,35-hexone?
The canonical SMILES for 1,4,6,9,11,14,17,19,22,24,29,31,34,36-tetradecazabicyclo[12.12.12]octatriacontane-5,10,18,23,30,35-hexone is O=C1NCCNC(=O)NCCN2CCNC(=O)NCCNC(=O)NCCN(CCN1)CCNC(=O)NCCNC(=O)NCC2.
What is the InChIKey of 1,4,6,9,11,14,17,19,22,24,29,31,34,36-tetradecazabicyclo[12.12.12]octatriacontane-5,10,18,23,30,35-hexone?
The InChIKey is ISAMLAVCFRPHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48N14O6/c39-19-25-1-2-26-20(40)32-8-14-38-17-11-35-23(43)29-5-3-27-21(41)33-9-15-37(13-7-31-19)16-10-34-22(42)28-4-6-30-24(44)36-12-18-38/h1-18H2,(H2,25,31,39)(H2,26,32,40)(H2,27,33,41)(H2,28,34,42)(H2,29,35,43)(H2,30,36,44).
What are the key properties of 1,4,6,9,11,14,17,19,22,24,29,31,34,36-tetradecazabicyclo[12.12.12]octatriacontane-5,10,18,23,30,35-hexone?
1,4,6,9,11,14,17,19,22,24,29,31,34,36-tetradecazabicyclo[12.12.12]octatriacontane-5,10,18,23,30,35-hexone has a molecular weight of 628.74 g/mol, XLogP of -4.59, 0 rotatable bonds, 12 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,6,9,11,14,17,19,22,24,29,31,34,36-tetradecazabicyclo[12.12.12]octatriacontane-5,10,18,23,30,35-hexone is sourced from PubChem (CID 172643135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).