1-[[6-[bis(3-butoxy-2-hydroxypropyl)amino]-3,3,5-trimethylhexyl]amino]-3-butoxypropan-2-ol

C30H64N2O6 — CID 20767124

IUPAC1-[[6-[bis(3-butoxy-2-hydroxypropyl)amino]-3,3,5-trimethylhexyl]amino]-3-butoxypropan-2-ol
SMILESCCCCOCC(O)CNCCC(C)(C)CC(C)CN(CC(O)COCCCC)CC(O)COCCCC
InChIInChI=1S/C30H64N2O6/c1-7-10-15-36-23-27(33)19-31-14-13-30(5,6)18-26(4)20-32(21-28(34)24-37-16-11-8-2)22-29(35)25-38-17-12-9-3/h26-29,31,33-35H,7-25H2,1-6H3
InChIKeyFFPZZDULPXLJDB-UHFFFAOYSA-N
MW548.85 g/mol
LogP3.85
Rot. Bonds28

About 1-[[6-[bis(3-butoxy-2-hydroxypropyl)amino]-3,3,5-trimethylhexyl]amino]-3-butoxypropan-2-ol

1-[[6-[bis(3-butoxy-2-hydroxypropyl)amino]-3,3,5-trimethylhexyl]amino]-3-butoxypropan-2-ol (PubChem CID 20767124) has the molecular formula C30H64N2O6 and a molecular weight of 548.85 g/mol. Its IUPAC name is 1-[[6-[bis(3-butoxy-2-hydroxypropyl)amino]-3,3,5-trimethylhexyl]amino]-3-butoxypropan-2-ol.

Molecular Properties

Compound Name1-[[6-[bis(3-butoxy-2-hydroxypropyl)amino]-3,3,5-trimethylhexyl]amino]-3-butoxypropan-2-ol
PubChem CID20767124
Molecular FormulaC30H64N2O6
Molecular Weight548.85 g/mol
Exact Mass548.48
IUPAC Name1-[[6-[bis(3-butoxy-2-hydroxypropyl)amino]-3,3,5-trimethylhexyl]amino]-3-butoxypropan-2-ol
SMILESCCCCOCC(O)CNCCC(C)(C)CC(C)CN(CC(O)COCCCC)CC(O)COCCCC
InChIInChI=1S/C30H64N2O6/c1-7-10-15-36-23-27(33)19-31-14-13-30(5,6)18-26(4)20-32(21-28(34)24-37-16-11-8-2)22-29(35)25-38-17-12-9-3/h26-29,31,33-35H,7-25H2,1-6H3
InChIKeyFFPZZDULPXLJDB-UHFFFAOYSA-N
XLogP3.85
TPSA103.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.85
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-[bis(3-butoxy-2-hydroxypropyl)amino]-3,3,5-trimethylhexyl]amino]-3-butoxypropan-2-ol?
The IUPAC name of 1-[[6-[bis(3-butoxy-2-hydroxypropyl)amino]-3,3,5-trimethylhexyl]amino]-3-butoxypropan-2-ol (CID 20767124) is 1-[[6-[bis(3-butoxy-2-hydroxypropyl)amino]-3,3,5-trimethylhexyl]amino]-3-butoxypropan-2-ol.
What is the SMILES notation for 1-[[6-[bis(3-butoxy-2-hydroxypropyl)amino]-3,3,5-trimethylhexyl]amino]-3-butoxypropan-2-ol?
The canonical SMILES for 1-[[6-[bis(3-butoxy-2-hydroxypropyl)amino]-3,3,5-trimethylhexyl]amino]-3-butoxypropan-2-ol is CCCCOCC(O)CNCCC(C)(C)CC(C)CN(CC(O)COCCCC)CC(O)COCCCC.
What is the InChIKey of 1-[[6-[bis(3-butoxy-2-hydroxypropyl)amino]-3,3,5-trimethylhexyl]amino]-3-butoxypropan-2-ol?
The InChIKey is FFPZZDULPXLJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H64N2O6/c1-7-10-15-36-23-27(33)19-31-14-13-30(5,6)18-26(4)20-32(21-28(34)24-37-16-11-8-2)22-29(35)25-38-17-12-9-3/h26-29,31,33-35H,7-25H2,1-6H3.
What are the key properties of 1-[[6-[bis(3-butoxy-2-hydroxypropyl)amino]-3,3,5-trimethylhexyl]amino]-3-butoxypropan-2-ol?
1-[[6-[bis(3-butoxy-2-hydroxypropyl)amino]-3,3,5-trimethylhexyl]amino]-3-butoxypropan-2-ol has a molecular weight of 548.85 g/mol, XLogP of 3.85, 28 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[bis(3-butoxy-2-hydroxypropyl)amino]-3,3,5-trimethylhexyl]amino]-3-butoxypropan-2-ol is sourced from PubChem (CID 20767124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).