2-amino-2-[(4-octyl-2,3-dihydroindol-1-yl)methyl]propane-1,3-diol;2-amino-2-[(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]propane-1,3-diol

C42H72N4O4 — CID 161309843

IUPAC2-amino-2-[(4-octyl-2,3-dihydroindol-1-yl)methyl]propane-1,3-diol;2-amino-2-[(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]propane-1,3-diol
SMILESCCCCCCCCc1ccc2c(c1)CCN(CC(N)(CO)CO)CC2.CCCCCCCCc1cccc2c1CCN2CC(N)(CO)CO
InChIInChI=1S/C22H38N2O2.C20H34N2O2/c1-2-3-4-5-6-7-8-19-9-10-20-11-13-24(14-12-21(20)15-19)16-22(23,17-25)18-26;1-2-3-4-5-6-7-9-17-10-8-11-19-18(17)12-13-22(19)14-20(21,15-23)16-24/h9-10,15,25-26H,2-8,11-14,16-18,23H2,1H3;8,10-11,23-24H,2-7,9,12-16,21H2,1H3
InChIKeyVISVHVAKAHDUBH-UHFFFAOYSA-N
MW697.06 g/mol
LogP5.31
Rot. Bonds22

About 2-amino-2-[(4-octyl-2,3-dihydroindol-1-yl)methyl]propane-1,3-diol;2-amino-2-[(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]propane-1,3-diol

2-amino-2-[(4-octyl-2,3-dihydroindol-1-yl)methyl]propane-1,3-diol;2-amino-2-[(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]propane-1,3-diol (PubChem CID 161309843) has the molecular formula C42H72N4O4 and a molecular weight of 697.06 g/mol. Its IUPAC name is 2-amino-2-[(4-octyl-2,3-dihydroindol-1-yl)methyl]propane-1,3-diol;2-amino-2-[(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[(4-octyl-2,3-dihydroindol-1-yl)methyl]propane-1,3-diol;2-amino-2-[(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]propane-1,3-diol
PubChem CID161309843
Molecular FormulaC42H72N4O4
Molecular Weight697.06 g/mol
Exact Mass696.56
IUPAC Name2-amino-2-[(4-octyl-2,3-dihydroindol-1-yl)methyl]propane-1,3-diol;2-amino-2-[(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]propane-1,3-diol
SMILESCCCCCCCCc1ccc2c(c1)CCN(CC(N)(CO)CO)CC2.CCCCCCCCc1cccc2c1CCN2CC(N)(CO)CO
InChIInChI=1S/C22H38N2O2.C20H34N2O2/c1-2-3-4-5-6-7-8-19-9-10-20-11-13-24(14-12-21(20)15-19)16-22(23,17-25)18-26;1-2-3-4-5-6-7-9-17-10-8-11-19-18(17)12-13-22(19)14-20(21,15-23)16-24/h9-10,15,25-26H,2-8,11-14,16-18,23H2,1H3;8,10-11,23-24H,2-7,9,12-16,21H2,1H3
InChIKeyVISVHVAKAHDUBH-UHFFFAOYSA-N
XLogP5.31
TPSA139.44 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500697.06
LogP ≤ 55.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-amino-2-[(4-octyl-2,3-dihydroindol-1-yl)methyl]propane-1,3-diol;2-amino-2-[(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]propane-1,3-diol with MolForge

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Related Compounds

2-amino-2-[(5-octyl-2,3-dihydroindol-1-yl)methyl]propane-1,3-diol
CID 46194745
(2S)-2-amino-2-[(7S)-3-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]propan-1-ol
CID 71098235
2-amino-2-[[5-[2-(3,4,5-trimethoxyphenyl)ethyl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol
CID 46194743
2-benzyl-6-butyl-3,4-dihydro-1H-isoquinoline
CID 15519083
[2,2-dimethyl-5-[(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,3-dioxan-5-yl]carbamic acid
CID 66726661
2-amino-2-(2-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propan-1-ol
CID 25018299
2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol
CID 10595435
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-hexylphenoxy)propan-2-ol
CID 157112112
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrate
CID 46203920
2-amino-2-[3-(4-heptylphenyl)propyl]propane-1,3-diol;hydrochloride
CID 45264761
2-amino-2-[2-(4-heptylphenyl)ethyl]propane-1,3-diol;hydrochloride
CID 45261202
N-[[4-[(6-pentyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]prop-1-en-2-amine
CID 166719026

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[(4-octyl-2,3-dihydroindol-1-yl)methyl]propane-1,3-diol;2-amino-2-[(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[(4-octyl-2,3-dihydroindol-1-yl)methyl]propane-1,3-diol;2-amino-2-[(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]propane-1,3-diol (CID 161309843) is 2-amino-2-[(4-octyl-2,3-dihydroindol-1-yl)methyl]propane-1,3-diol;2-amino-2-[(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[(4-octyl-2,3-dihydroindol-1-yl)methyl]propane-1,3-diol;2-amino-2-[(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[(4-octyl-2,3-dihydroindol-1-yl)methyl]propane-1,3-diol;2-amino-2-[(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]propane-1,3-diol is CCCCCCCCc1ccc2c(c1)CCN(CC(N)(CO)CO)CC2.CCCCCCCCc1cccc2c1CCN2CC(N)(CO)CO.
What is the InChIKey of 2-amino-2-[(4-octyl-2,3-dihydroindol-1-yl)methyl]propane-1,3-diol;2-amino-2-[(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]propane-1,3-diol?
The InChIKey is VISVHVAKAHDUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O2.C20H34N2O2/c1-2-3-4-5-6-7-8-19-9-10-20-11-13-24(14-12-21(20)15-19)16-22(23,17-25)18-26;1-2-3-4-5-6-7-9-17-10-8-11-19-18(17)12-13-22(19)14-20(21,15-23)16-24/h9-10,15,25-26H,2-8,11-14,16-18,23H2,1H3;8,10-11,23-24H,2-7,9,12-16,21H2,1H3.
What are the key properties of 2-amino-2-[(4-octyl-2,3-dihydroindol-1-yl)methyl]propane-1,3-diol;2-amino-2-[(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]propane-1,3-diol?
2-amino-2-[(4-octyl-2,3-dihydroindol-1-yl)methyl]propane-1,3-diol;2-amino-2-[(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]propane-1,3-diol has a molecular weight of 697.06 g/mol, XLogP of 5.31, 22 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[(4-octyl-2,3-dihydroindol-1-yl)methyl]propane-1,3-diol;2-amino-2-[(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]propane-1,3-diol is sourced from PubChem (CID 161309843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).