N-[3-[4-[3-(diaminomethylideneamino)propylamino]butylamino]propyl]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanamide

C29H50N8O3S — CID 70658039

IUPACN-[3-[4-[3-(diaminomethylideneamino)propylamino]butylamino]propyl]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanamide
SMILESCN(C)c1cccc2c(S(=O)(=O)NCCCCCC(=O)NCCCNCCCCNCCCN=C(N)N)cccc12
InChIInChI=1S/C29H50N8O3S/c1-37(2)26-14-8-13-25-24(26)12-9-15-27(25)41(39,40)36-23-5-3-4-16-28(38)34-21-10-19-32-17-6-7-18-33-20-11-22-35-29(30)31/h8-9,12-15,32-33,36H,3-7,10-11,16-23H2,1-2H3,(H,34,38)(H4,30,31,35)
InChIKeyQTGYNHVAODZERT-UHFFFAOYSA-N
MW590.84 g/mol
LogP1.87
Rot. Bonds22

About N-[3-[4-[3-(diaminomethylideneamino)propylamino]butylamino]propyl]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanamide

N-[3-[4-[3-(diaminomethylideneamino)propylamino]butylamino]propyl]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanamide (PubChem CID 70658039) has the molecular formula C29H50N8O3S and a molecular weight of 590.84 g/mol. Its IUPAC name is N-[3-[4-[3-(diaminomethylideneamino)propylamino]butylamino]propyl]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanamide.

Molecular Properties

Compound NameN-[3-[4-[3-(diaminomethylideneamino)propylamino]butylamino]propyl]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanamide
PubChem CID70658039
Molecular FormulaC29H50N8O3S
Molecular Weight590.84 g/mol
Exact Mass590.37
IUPAC NameN-[3-[4-[3-(diaminomethylideneamino)propylamino]butylamino]propyl]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanamide
SMILESCN(C)c1cccc2c(S(=O)(=O)NCCCCCC(=O)NCCCNCCCCNCCCN=C(N)N)cccc12
InChIInChI=1S/C29H50N8O3S/c1-37(2)26-14-8-13-25-24(26)12-9-15-27(25)41(39,40)36-23-5-3-4-16-28(38)34-21-10-19-32-17-6-7-18-33-20-11-22-35-29(30)31/h8-9,12-15,32-33,36H,3-7,10-11,16-23H2,1-2H3,(H,34,38)(H4,30,31,35)
InChIKeyQTGYNHVAODZERT-UHFFFAOYSA-N
XLogP1.87
TPSA166.97 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.84
LogP ≤ 51.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-(8-aminooctylamino)propyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 58260368
5-(dimethylamino)-N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexyl]naphthalene-1-sulfonamide
CID 14008934
11-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-[2-(2-hydroxyethoxymethoxy)ethyl]undecanamide
CID 58954547
N-(4-aminobutyl)-5-(dimethylamino)naphthalene-1-sulfonamide
CID 14656966
4-[[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 53496160
5-(dimethylamino)-N-[3-[3-[(4-methylphenyl)sulfonylamino]propylamino]propyl]naphthalene-1-sulfonamide
CID 11555407
N-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]-2-methoxyacetamide
CID 23378485
but-2-enyl (2S)-5-(diaminomethylideneamino)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentanoate
CID 54418264
N-[5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentyl]-1-methyltriazole-4-carboxamide
CID 59828197
5-(dimethylamino)-N-[2-(2-hydroxyethylamino)ethyl]naphthalene-1-sulfonamide
CID 70948428
5-(dimethylamino)-N-(2-hydroxyethyl)naphthalene-1-sulfonamide
CID 12910720
N-[3-[3-(diaminomethylideneamino)propylamino]propyl]nonanamide
CID 11266997

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-(diaminomethylideneamino)propylamino]butylamino]propyl]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanamide?
The IUPAC name of N-[3-[4-[3-(diaminomethylideneamino)propylamino]butylamino]propyl]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanamide (CID 70658039) is N-[3-[4-[3-(diaminomethylideneamino)propylamino]butylamino]propyl]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanamide.
What is the SMILES notation for N-[3-[4-[3-(diaminomethylideneamino)propylamino]butylamino]propyl]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanamide?
The canonical SMILES for N-[3-[4-[3-(diaminomethylideneamino)propylamino]butylamino]propyl]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanamide is CN(C)c1cccc2c(S(=O)(=O)NCCCCCC(=O)NCCCNCCCCNCCCN=C(N)N)cccc12.
What is the InChIKey of N-[3-[4-[3-(diaminomethylideneamino)propylamino]butylamino]propyl]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanamide?
The InChIKey is QTGYNHVAODZERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50N8O3S/c1-37(2)26-14-8-13-25-24(26)12-9-15-27(25)41(39,40)36-23-5-3-4-16-28(38)34-21-10-19-32-17-6-7-18-33-20-11-22-35-29(30)31/h8-9,12-15,32-33,36H,3-7,10-11,16-23H2,1-2H3,(H,34,38)(H4,30,31,35).
What are the key properties of N-[3-[4-[3-(diaminomethylideneamino)propylamino]butylamino]propyl]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanamide?
N-[3-[4-[3-(diaminomethylideneamino)propylamino]butylamino]propyl]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanamide has a molecular weight of 590.84 g/mol, XLogP of 1.87, 22 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-(diaminomethylideneamino)propylamino]butylamino]propyl]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanamide is sourced from PubChem (CID 70658039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).