3-[1-[bis(3-hydroxypropyl)amino]henicos-12-en-3-ylamino]propan-1-ol

C30H62N2O3 — CID 56610642

IUPAC3-[1-[bis(3-hydroxypropyl)amino]henicos-12-en-3-ylamino]propan-1-ol
SMILESCCCCCCCCC=CCCCCCCCCC(CCN(CCCO)CCCO)NCCCO
InChIInChI=1S/C30H62N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-30(31-23-18-27-33)22-26-32(24-19-28-34)25-20-29-35/h9-10,30-31,33-35H,2-8,11-29H2,1H3
InChIKeyXWNVIRBGJMJDDY-UHFFFAOYSA-N
MW498.84 g/mol
LogP6.21
Rot. Bonds29

About 3-[1-[bis(3-hydroxypropyl)amino]henicos-12-en-3-ylamino]propan-1-ol

3-[1-[bis(3-hydroxypropyl)amino]henicos-12-en-3-ylamino]propan-1-ol (PubChem CID 56610642) has the molecular formula C30H62N2O3 and a molecular weight of 498.84 g/mol. Its IUPAC name is 3-[1-[bis(3-hydroxypropyl)amino]henicos-12-en-3-ylamino]propan-1-ol.

Molecular Properties

Compound Name3-[1-[bis(3-hydroxypropyl)amino]henicos-12-en-3-ylamino]propan-1-ol
PubChem CID56610642
Molecular FormulaC30H62N2O3
Molecular Weight498.84 g/mol
Exact Mass498.48
IUPAC Name3-[1-[bis(3-hydroxypropyl)amino]henicos-12-en-3-ylamino]propan-1-ol
SMILESCCCCCCCCC=CCCCCCCCCC(CCN(CCCO)CCCO)NCCCO
InChIInChI=1S/C30H62N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-30(31-23-18-27-33)22-26-32(24-19-28-34)25-20-29-35/h9-10,30-31,33-35H,2-8,11-29H2,1H3
InChIKeyXWNVIRBGJMJDDY-UHFFFAOYSA-N
XLogP6.21
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.84
LogP ≤ 56.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[bis(3-hydroxypropyl)amino]henicos-12-en-3-ylamino]propan-1-ol?
The IUPAC name of 3-[1-[bis(3-hydroxypropyl)amino]henicos-12-en-3-ylamino]propan-1-ol (CID 56610642) is 3-[1-[bis(3-hydroxypropyl)amino]henicos-12-en-3-ylamino]propan-1-ol.
What is the SMILES notation for 3-[1-[bis(3-hydroxypropyl)amino]henicos-12-en-3-ylamino]propan-1-ol?
The canonical SMILES for 3-[1-[bis(3-hydroxypropyl)amino]henicos-12-en-3-ylamino]propan-1-ol is CCCCCCCCC=CCCCCCCCCC(CCN(CCCO)CCCO)NCCCO.
What is the InChIKey of 3-[1-[bis(3-hydroxypropyl)amino]henicos-12-en-3-ylamino]propan-1-ol?
The InChIKey is XWNVIRBGJMJDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H62N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-30(31-23-18-27-33)22-26-32(24-19-28-34)25-20-29-35/h9-10,30-31,33-35H,2-8,11-29H2,1H3.
What are the key properties of 3-[1-[bis(3-hydroxypropyl)amino]henicos-12-en-3-ylamino]propan-1-ol?
3-[1-[bis(3-hydroxypropyl)amino]henicos-12-en-3-ylamino]propan-1-ol has a molecular weight of 498.84 g/mol, XLogP of 6.21, 29 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[bis(3-hydroxypropyl)amino]henicos-12-en-3-ylamino]propan-1-ol is sourced from PubChem (CID 56610642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).