3,3-bis(4-azidobutyl)-5-(2-methylpropyl)-1,2-dihydroindene

C21H32N6 — CID 139806498

IUPAC3,3-bis(4-azidobutyl)-5-(2-methylpropyl)-1,2-dihydroindene
SMILESCC(C)Cc1ccc2c(c1)C(CCCCN=[N+]=[N-])(CCCCN=[N+]=[N-])CC2
InChIInChI=1S/C21H32N6/c1-17(2)15-18-7-8-19-9-12-21(20(19)16-18,10-3-5-13-24-26-22)11-4-6-14-25-27-23/h7-8,16-17H,3-6,9-15H2,1-2H3
InChIKeyKGVFAGDQIKMEBS-UHFFFAOYSA-N
MW368.53 g/mol
LogP7.03
Rot. Bonds12

About 3,3-bis(4-azidobutyl)-5-(2-methylpropyl)-1,2-dihydroindene

3,3-bis(4-azidobutyl)-5-(2-methylpropyl)-1,2-dihydroindene (PubChem CID 139806498) has the molecular formula C21H32N6 and a molecular weight of 368.53 g/mol. Its IUPAC name is 3,3-bis(4-azidobutyl)-5-(2-methylpropyl)-1,2-dihydroindene.

Molecular Properties

Compound Name3,3-bis(4-azidobutyl)-5-(2-methylpropyl)-1,2-dihydroindene
PubChem CID139806498
Molecular FormulaC21H32N6
Molecular Weight368.53 g/mol
Exact Mass368.27
IUPAC Name3,3-bis(4-azidobutyl)-5-(2-methylpropyl)-1,2-dihydroindene
SMILESCC(C)Cc1ccc2c(c1)C(CCCCN=[N+]=[N-])(CCCCN=[N+]=[N-])CC2
InChIInChI=1S/C21H32N6/c1-17(2)15-18-7-8-19-9-12-21(20(19)16-18,10-3-5-13-24-26-22)11-4-6-14-25-27-23/h7-8,16-17H,3-6,9-15H2,1-2H3
InChIKeyKGVFAGDQIKMEBS-UHFFFAOYSA-N
XLogP7.03
TPSA97.52 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.53
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(4-azidobutyl)-5-(2-methylpropyl)-1,2-dihydroindene?
The IUPAC name of 3,3-bis(4-azidobutyl)-5-(2-methylpropyl)-1,2-dihydroindene (CID 139806498) is 3,3-bis(4-azidobutyl)-5-(2-methylpropyl)-1,2-dihydroindene.
What is the SMILES notation for 3,3-bis(4-azidobutyl)-5-(2-methylpropyl)-1,2-dihydroindene?
The canonical SMILES for 3,3-bis(4-azidobutyl)-5-(2-methylpropyl)-1,2-dihydroindene is CC(C)Cc1ccc2c(c1)C(CCCCN=[N+]=[N-])(CCCCN=[N+]=[N-])CC2.
What is the InChIKey of 3,3-bis(4-azidobutyl)-5-(2-methylpropyl)-1,2-dihydroindene?
The InChIKey is KGVFAGDQIKMEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6/c1-17(2)15-18-7-8-19-9-12-21(20(19)16-18,10-3-5-13-24-26-22)11-4-6-14-25-27-23/h7-8,16-17H,3-6,9-15H2,1-2H3.
What are the key properties of 3,3-bis(4-azidobutyl)-5-(2-methylpropyl)-1,2-dihydroindene?
3,3-bis(4-azidobutyl)-5-(2-methylpropyl)-1,2-dihydroindene has a molecular weight of 368.53 g/mol, XLogP of 7.03, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(4-azidobutyl)-5-(2-methylpropyl)-1,2-dihydroindene is sourced from PubChem (CID 139806498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).