(6,6,9-trimethyl-3-nonan-2-yl-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) 4-(diethylamino)butanoate;hydrochloride

C33H54ClNO3 — CID 3033579

IUPAC(6,6,9-trimethyl-3-nonan-2-yl-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) 4-(diethylamino)butanoate;hydrochloride
SMILESCCCCCCCC(C)c1cc(OC(=O)CCCN(CC)CC)c2c(c1)OC(C)(C)C1=C2CC(C)CC1.Cl
InChIInChI=1S/C33H53NO3.ClH/c1-8-11-12-13-14-16-25(5)26-22-29(36-31(35)17-15-20-34(9-2)10-3)32-27-21-24(4)18-19-28(27)33(6,7)37-30(32)23-26;/h22-25H,8-21H2,1-7H3;1H
InChIKeyDJCHJIBHIQYSLK-UHFFFAOYSA-N
MW548.25 g/mol
LogP9.34
Rot. Bonds14

About (6,6,9-trimethyl-3-nonan-2-yl-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) 4-(diethylamino)butanoate;hydrochloride

(6,6,9-trimethyl-3-nonan-2-yl-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) 4-(diethylamino)butanoate;hydrochloride (PubChem CID 3033579) has the molecular formula C33H54ClNO3 and a molecular weight of 548.25 g/mol. Its IUPAC name is (6,6,9-trimethyl-3-nonan-2-yl-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) 4-(diethylamino)butanoate;hydrochloride.

Molecular Properties

Compound Name(6,6,9-trimethyl-3-nonan-2-yl-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) 4-(diethylamino)butanoate;hydrochloride
PubChem CID3033579
Molecular FormulaC33H54ClNO3
Molecular Weight548.25 g/mol
Exact Mass547.38
IUPAC Name(6,6,9-trimethyl-3-nonan-2-yl-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) 4-(diethylamino)butanoate;hydrochloride
SMILESCCCCCCCC(C)c1cc(OC(=O)CCCN(CC)CC)c2c(c1)OC(C)(C)C1=C2CC(C)CC1.Cl
InChIInChI=1S/C33H53NO3.ClH/c1-8-11-12-13-14-16-25(5)26-22-29(36-31(35)17-15-20-34(9-2)10-3)32-27-21-24(4)18-19-28(27)33(6,7)37-30(32)23-26;/h22-25H,8-21H2,1-7H3;1H
InChIKeyDJCHJIBHIQYSLK-UHFFFAOYSA-N
XLogP9.34
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.25
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6,6,9-trimethyl-3-nonan-2-yl-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) 4-(diethylamino)butanoate;hydrochloride?
The IUPAC name of (6,6,9-trimethyl-3-nonan-2-yl-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) 4-(diethylamino)butanoate;hydrochloride (CID 3033579) is (6,6,9-trimethyl-3-nonan-2-yl-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) 4-(diethylamino)butanoate;hydrochloride.
What is the SMILES notation for (6,6,9-trimethyl-3-nonan-2-yl-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) 4-(diethylamino)butanoate;hydrochloride?
The canonical SMILES for (6,6,9-trimethyl-3-nonan-2-yl-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) 4-(diethylamino)butanoate;hydrochloride is CCCCCCCC(C)c1cc(OC(=O)CCCN(CC)CC)c2c(c1)OC(C)(C)C1=C2CC(C)CC1.Cl.
What is the InChIKey of (6,6,9-trimethyl-3-nonan-2-yl-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) 4-(diethylamino)butanoate;hydrochloride?
The InChIKey is DJCHJIBHIQYSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53NO3.ClH/c1-8-11-12-13-14-16-25(5)26-22-29(36-31(35)17-15-20-34(9-2)10-3)32-27-21-24(4)18-19-28(27)33(6,7)37-30(32)23-26;/h22-25H,8-21H2,1-7H3;1H.
What are the key properties of (6,6,9-trimethyl-3-nonan-2-yl-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) 4-(diethylamino)butanoate;hydrochloride?
(6,6,9-trimethyl-3-nonan-2-yl-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) 4-(diethylamino)butanoate;hydrochloride has a molecular weight of 548.25 g/mol, XLogP of 9.34, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6,9-trimethyl-3-nonan-2-yl-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) 4-(diethylamino)butanoate;hydrochloride is sourced from PubChem (CID 3033579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).