N-diazo-5-(dimethylamino)naphthalene-1-sulfonamide;4-(dimethylamino)-N-ethyl-N-methylnaphthalene-1-sulfonamide;propane

C30H40N6O4S2 — CID 157227352

IUPACN-diazo-5-(dimethylamino)naphthalene-1-sulfonamide;4-(dimethylamino)-N-ethyl-N-methylnaphthalene-1-sulfonamide;propane
SMILESCCC.CCN(C)S(=O)(=O)c1ccc(N(C)C)c2ccccc12.CN(C)c1cccc2c(S(=O)(=O)N=[N+]=[N-])cccc12
InChIInChI=1S/C15H20N2O2S.C12H12N4O2S.C3H8/c1-5-17(4)20(18,19)15-11-10-14(16(2)3)12-8-6-7-9-13(12)15;1-16(2)11-7-3-6-10-9(11)5-4-8-12(10)19(17,18)15-14-13;1-3-2/h6-11H,5H2,1-4H3;3-8H,1-2H3;3H2,1-2H3
InChIKeyATRQGORDAWUGIY-UHFFFAOYSA-N
MW612.82 g/mol
LogP6.87
Rot. Bonds7

About N-diazo-5-(dimethylamino)naphthalene-1-sulfonamide;4-(dimethylamino)-N-ethyl-N-methylnaphthalene-1-sulfonamide;propane

N-diazo-5-(dimethylamino)naphthalene-1-sulfonamide;4-(dimethylamino)-N-ethyl-N-methylnaphthalene-1-sulfonamide;propane (PubChem CID 157227352) has the molecular formula C30H40N6O4S2 and a molecular weight of 612.82 g/mol. Its IUPAC name is N-diazo-5-(dimethylamino)naphthalene-1-sulfonamide;4-(dimethylamino)-N-ethyl-N-methylnaphthalene-1-sulfonamide;propane.

Molecular Properties

Compound NameN-diazo-5-(dimethylamino)naphthalene-1-sulfonamide;4-(dimethylamino)-N-ethyl-N-methylnaphthalene-1-sulfonamide;propane
PubChem CID157227352
Molecular FormulaC30H40N6O4S2
Molecular Weight612.82 g/mol
Exact Mass612.26
IUPAC NameN-diazo-5-(dimethylamino)naphthalene-1-sulfonamide;4-(dimethylamino)-N-ethyl-N-methylnaphthalene-1-sulfonamide;propane
SMILESCCC.CCN(C)S(=O)(=O)c1ccc(N(C)C)c2ccccc12.CN(C)c1cccc2c(S(=O)(=O)N=[N+]=[N-])cccc12
InChIInChI=1S/C15H20N2O2S.C12H12N4O2S.C3H8/c1-5-17(4)20(18,19)15-11-10-14(16(2)3)12-8-6-7-9-13(12)15;1-16(2)11-7-3-6-10-9(11)5-4-8-12(10)19(17,18)15-14-13;1-3-2/h6-11H,5H2,1-4H3;3-8H,1-2H3;3H2,1-2H3
InChIKeyATRQGORDAWUGIY-UHFFFAOYSA-N
XLogP6.87
TPSA126.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.82
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-diazo-5-(dimethylamino)naphthalene-1-sulfonamide;4-(dimethylamino)-N-ethyl-N-methylnaphthalene-1-sulfonamide;propane?
The IUPAC name of N-diazo-5-(dimethylamino)naphthalene-1-sulfonamide;4-(dimethylamino)-N-ethyl-N-methylnaphthalene-1-sulfonamide;propane (CID 157227352) is N-diazo-5-(dimethylamino)naphthalene-1-sulfonamide;4-(dimethylamino)-N-ethyl-N-methylnaphthalene-1-sulfonamide;propane.
What is the SMILES notation for N-diazo-5-(dimethylamino)naphthalene-1-sulfonamide;4-(dimethylamino)-N-ethyl-N-methylnaphthalene-1-sulfonamide;propane?
The canonical SMILES for N-diazo-5-(dimethylamino)naphthalene-1-sulfonamide;4-(dimethylamino)-N-ethyl-N-methylnaphthalene-1-sulfonamide;propane is CCC.CCN(C)S(=O)(=O)c1ccc(N(C)C)c2ccccc12.CN(C)c1cccc2c(S(=O)(=O)N=[N+]=[N-])cccc12.
What is the InChIKey of N-diazo-5-(dimethylamino)naphthalene-1-sulfonamide;4-(dimethylamino)-N-ethyl-N-methylnaphthalene-1-sulfonamide;propane?
The InChIKey is ATRQGORDAWUGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S.C12H12N4O2S.C3H8/c1-5-17(4)20(18,19)15-11-10-14(16(2)3)12-8-6-7-9-13(12)15;1-16(2)11-7-3-6-10-9(11)5-4-8-12(10)19(17,18)15-14-13;1-3-2/h6-11H,5H2,1-4H3;3-8H,1-2H3;3H2,1-2H3.
What are the key properties of N-diazo-5-(dimethylamino)naphthalene-1-sulfonamide;4-(dimethylamino)-N-ethyl-N-methylnaphthalene-1-sulfonamide;propane?
N-diazo-5-(dimethylamino)naphthalene-1-sulfonamide;4-(dimethylamino)-N-ethyl-N-methylnaphthalene-1-sulfonamide;propane has a molecular weight of 612.82 g/mol, XLogP of 6.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-diazo-5-(dimethylamino)naphthalene-1-sulfonamide;4-(dimethylamino)-N-ethyl-N-methylnaphthalene-1-sulfonamide;propane is sourced from PubChem (CID 157227352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).