3-[2-[bis(3-hydroxypropyl)amino]henicosa-4,6-dien-3-ylamino]propan-1-ol

C30H60N2O3 — CID 54126704

IUPAC3-[2-[bis(3-hydroxypropyl)amino]henicosa-4,6-dien-3-ylamino]propan-1-ol
SMILESCCCCCCCCCCCCCCC=CC=CC(NCCCO)C(C)N(CCCO)CCCO
InChIInChI=1S/C30H60N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-30(31-23-19-26-33)29(2)32(24-20-27-34)25-21-28-35/h16-18,22,29-31,33-35H,3-15,19-21,23-28H2,1-2H3
InChIKeyNRLWCHCBROZOKW-UHFFFAOYSA-N
MW496.82 g/mol
LogP5.99
Rot. Bonds27

About 3-[2-[bis(3-hydroxypropyl)amino]henicosa-4,6-dien-3-ylamino]propan-1-ol

3-[2-[bis(3-hydroxypropyl)amino]henicosa-4,6-dien-3-ylamino]propan-1-ol (PubChem CID 54126704) has the molecular formula C30H60N2O3 and a molecular weight of 496.82 g/mol. Its IUPAC name is 3-[2-[bis(3-hydroxypropyl)amino]henicosa-4,6-dien-3-ylamino]propan-1-ol.

Molecular Properties

Compound Name3-[2-[bis(3-hydroxypropyl)amino]henicosa-4,6-dien-3-ylamino]propan-1-ol
PubChem CID54126704
Molecular FormulaC30H60N2O3
Molecular Weight496.82 g/mol
Exact Mass496.46
IUPAC Name3-[2-[bis(3-hydroxypropyl)amino]henicosa-4,6-dien-3-ylamino]propan-1-ol
SMILESCCCCCCCCCCCCCCC=CC=CC(NCCCO)C(C)N(CCCO)CCCO
InChIInChI=1S/C30H60N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-30(31-23-19-26-33)29(2)32(24-20-27-34)25-21-28-35/h16-18,22,29-31,33-35H,3-15,19-21,23-28H2,1-2H3
InChIKeyNRLWCHCBROZOKW-UHFFFAOYSA-N
XLogP5.99
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.82
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[bis(3-hydroxypropyl)amino]henicosa-4,6-dien-3-ylamino]propan-1-ol?
The IUPAC name of 3-[2-[bis(3-hydroxypropyl)amino]henicosa-4,6-dien-3-ylamino]propan-1-ol (CID 54126704) is 3-[2-[bis(3-hydroxypropyl)amino]henicosa-4,6-dien-3-ylamino]propan-1-ol.
What is the SMILES notation for 3-[2-[bis(3-hydroxypropyl)amino]henicosa-4,6-dien-3-ylamino]propan-1-ol?
The canonical SMILES for 3-[2-[bis(3-hydroxypropyl)amino]henicosa-4,6-dien-3-ylamino]propan-1-ol is CCCCCCCCCCCCCCC=CC=CC(NCCCO)C(C)N(CCCO)CCCO.
What is the InChIKey of 3-[2-[bis(3-hydroxypropyl)amino]henicosa-4,6-dien-3-ylamino]propan-1-ol?
The InChIKey is NRLWCHCBROZOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-30(31-23-19-26-33)29(2)32(24-20-27-34)25-21-28-35/h16-18,22,29-31,33-35H,3-15,19-21,23-28H2,1-2H3.
What are the key properties of 3-[2-[bis(3-hydroxypropyl)amino]henicosa-4,6-dien-3-ylamino]propan-1-ol?
3-[2-[bis(3-hydroxypropyl)amino]henicosa-4,6-dien-3-ylamino]propan-1-ol has a molecular weight of 496.82 g/mol, XLogP of 5.99, 27 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[bis(3-hydroxypropyl)amino]henicosa-4,6-dien-3-ylamino]propan-1-ol is sourced from PubChem (CID 54126704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).