[4-(2-methylpropylamino)-2,3,4a,12a-tetrahydro-1H-chrysen-4-yl]methanesulfonic acid;2H-pyran

C28H35NO4S — CID 174433137

IUPAC[4-(2-methylpropylamino)-2,3,4a,12a-tetrahydro-1H-chrysen-4-yl]methanesulfonic acid;2H-pyran
SMILESC1=CCOC=C1.CC(C)CNC1(CS(=O)(=O)O)CCCC2C=Cc3c(ccc4ccccc34)C21
InChIInChI=1S/C23H29NO3S.C5H6O/c1-16(2)14-24-23(15-28(25,26)27)13-5-7-18-10-11-20-19-8-4-3-6-17(19)9-12-21(20)22(18)23;1-2-4-6-5-3-1/h3-4,6,8-12,16,18,22,24H,5,7,13-15H2,1-2H3,(H,25,26,27);1-4H,5H2
InChIKeyIPNFJKDOTQZHLF-UHFFFAOYSA-N
MW481.66 g/mol
LogP5.71
Rot. Bonds5

About [4-(2-methylpropylamino)-2,3,4a,12a-tetrahydro-1H-chrysen-4-yl]methanesulfonic acid;2H-pyran

[4-(2-methylpropylamino)-2,3,4a,12a-tetrahydro-1H-chrysen-4-yl]methanesulfonic acid;2H-pyran (PubChem CID 174433137) has the molecular formula C28H35NO4S and a molecular weight of 481.66 g/mol. Its IUPAC name is [4-(2-methylpropylamino)-2,3,4a,12a-tetrahydro-1H-chrysen-4-yl]methanesulfonic acid;2H-pyran.

Molecular Properties

Compound Name[4-(2-methylpropylamino)-2,3,4a,12a-tetrahydro-1H-chrysen-4-yl]methanesulfonic acid;2H-pyran
PubChem CID174433137
Molecular FormulaC28H35NO4S
Molecular Weight481.66 g/mol
Exact Mass481.23
IUPAC Name[4-(2-methylpropylamino)-2,3,4a,12a-tetrahydro-1H-chrysen-4-yl]methanesulfonic acid;2H-pyran
SMILESC1=CCOC=C1.CC(C)CNC1(CS(=O)(=O)O)CCCC2C=Cc3c(ccc4ccccc34)C21
InChIInChI=1S/C23H29NO3S.C5H6O/c1-16(2)14-24-23(15-28(25,26)27)13-5-7-18-10-11-20-19-8-4-3-6-17(19)9-12-21(20)22(18)23;1-2-4-6-5-3-1/h3-4,6,8-12,16,18,22,24H,5,7,13-15H2,1-2H3,(H,25,26,27);1-4H,5H2
InChIKeyIPNFJKDOTQZHLF-UHFFFAOYSA-N
XLogP5.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.66
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropylamino)-2,3,4a,12a-tetrahydro-1H-chrysen-4-yl]methanesulfonic acid;2H-pyran?
The IUPAC name of [4-(2-methylpropylamino)-2,3,4a,12a-tetrahydro-1H-chrysen-4-yl]methanesulfonic acid;2H-pyran (CID 174433137) is [4-(2-methylpropylamino)-2,3,4a,12a-tetrahydro-1H-chrysen-4-yl]methanesulfonic acid;2H-pyran.
What is the SMILES notation for [4-(2-methylpropylamino)-2,3,4a,12a-tetrahydro-1H-chrysen-4-yl]methanesulfonic acid;2H-pyran?
The canonical SMILES for [4-(2-methylpropylamino)-2,3,4a,12a-tetrahydro-1H-chrysen-4-yl]methanesulfonic acid;2H-pyran is C1=CCOC=C1.CC(C)CNC1(CS(=O)(=O)O)CCCC2C=Cc3c(ccc4ccccc34)C21.
What is the InChIKey of [4-(2-methylpropylamino)-2,3,4a,12a-tetrahydro-1H-chrysen-4-yl]methanesulfonic acid;2H-pyran?
The InChIKey is IPNFJKDOTQZHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3S.C5H6O/c1-16(2)14-24-23(15-28(25,26)27)13-5-7-18-10-11-20-19-8-4-3-6-17(19)9-12-21(20)22(18)23;1-2-4-6-5-3-1/h3-4,6,8-12,16,18,22,24H,5,7,13-15H2,1-2H3,(H,25,26,27);1-4H,5H2.
What are the key properties of [4-(2-methylpropylamino)-2,3,4a,12a-tetrahydro-1H-chrysen-4-yl]methanesulfonic acid;2H-pyran?
[4-(2-methylpropylamino)-2,3,4a,12a-tetrahydro-1H-chrysen-4-yl]methanesulfonic acid;2H-pyran has a molecular weight of 481.66 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropylamino)-2,3,4a,12a-tetrahydro-1H-chrysen-4-yl]methanesulfonic acid;2H-pyran is sourced from PubChem (CID 174433137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).