1-(diethylamino)-3-[12-[3-(diethylamino)-2-hydroxypropyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]propan-2-ol

C26H56N6O2+2 — CID 3042588

IUPAC1-(diethylamino)-3-[12-[3-(diethylamino)-2-hydroxypropyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]propan-2-ol
SMILESCCN(CC)CC(O)CN1CC[N+]2(CC1)CC[N+]1(CCN(CC(O)CN(CC)CC)CC1)CC2
InChIInChI=1S/C26H56N6O2/c1-5-27(6-2)21-25(33)23-29-9-13-31(14-10-29)17-19-32(20-18-31)15-11-30(12-16-32)24-26(34)22-28(7-3)8-4/h25-26,33-34H,5-24H2,1-4H3/q+2
InChIKeyOXSHNEQZRPBCFU-UHFFFAOYSA-N
MW484.77 g/mol
LogP-0.33
Rot. Bonds12

About 1-(diethylamino)-3-[12-[3-(diethylamino)-2-hydroxypropyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]propan-2-ol

1-(diethylamino)-3-[12-[3-(diethylamino)-2-hydroxypropyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]propan-2-ol (PubChem CID 3042588) has the molecular formula C26H56N6O2+2 and a molecular weight of 484.77 g/mol. Its IUPAC name is 1-(diethylamino)-3-[12-[3-(diethylamino)-2-hydroxypropyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]propan-2-ol.

Molecular Properties

Compound Name1-(diethylamino)-3-[12-[3-(diethylamino)-2-hydroxypropyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]propan-2-ol
PubChem CID3042588
Molecular FormulaC26H56N6O2+2
Molecular Weight484.77 g/mol
Exact Mass484.45
IUPAC Name1-(diethylamino)-3-[12-[3-(diethylamino)-2-hydroxypropyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]propan-2-ol
SMILESCCN(CC)CC(O)CN1CC[N+]2(CC1)CC[N+]1(CCN(CC(O)CN(CC)CC)CC1)CC2
InChIInChI=1S/C26H56N6O2/c1-5-27(6-2)21-25(33)23-29-9-13-31(14-10-29)17-19-32(20-18-31)15-11-30(12-16-32)24-26(34)22-28(7-3)8-4/h25-26,33-34H,5-24H2,1-4H3/q+2
InChIKeyOXSHNEQZRPBCFU-UHFFFAOYSA-N
XLogP-0.33
TPSA53.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.77
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(diethylamino)-3-[12-[3-(diethylamino)-2-hydroxypropyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]propan-2-ol?
The IUPAC name of 1-(diethylamino)-3-[12-[3-(diethylamino)-2-hydroxypropyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]propan-2-ol (CID 3042588) is 1-(diethylamino)-3-[12-[3-(diethylamino)-2-hydroxypropyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]propan-2-ol.
What is the SMILES notation for 1-(diethylamino)-3-[12-[3-(diethylamino)-2-hydroxypropyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]propan-2-ol?
The canonical SMILES for 1-(diethylamino)-3-[12-[3-(diethylamino)-2-hydroxypropyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]propan-2-ol is CCN(CC)CC(O)CN1CC[N+]2(CC1)CC[N+]1(CCN(CC(O)CN(CC)CC)CC1)CC2.
What is the InChIKey of 1-(diethylamino)-3-[12-[3-(diethylamino)-2-hydroxypropyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]propan-2-ol?
The InChIKey is OXSHNEQZRPBCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H56N6O2/c1-5-27(6-2)21-25(33)23-29-9-13-31(14-10-29)17-19-32(20-18-31)15-11-30(12-16-32)24-26(34)22-28(7-3)8-4/h25-26,33-34H,5-24H2,1-4H3/q+2.
What are the key properties of 1-(diethylamino)-3-[12-[3-(diethylamino)-2-hydroxypropyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]propan-2-ol?
1-(diethylamino)-3-[12-[3-(diethylamino)-2-hydroxypropyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]propan-2-ol has a molecular weight of 484.77 g/mol, XLogP of -0.33, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylamino)-3-[12-[3-(diethylamino)-2-hydroxypropyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]propan-2-ol is sourced from PubChem (CID 3042588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).