sodium 3-[4-(prop-2-enoylamino)butoxy]-4-[4-(prop-2-enoylamino)butylamino]naphthalene-1-sulfonate

C24H30N3NaO6S — CID 23714088

IUPACsodium 3-[4-(prop-2-enoylamino)butoxy]-4-[4-(prop-2-enoylamino)butylamino]naphthalene-1-sulfonate
SMILESC=CC(=O)NCCCCNc1c(OCCCCNC(=O)C=C)cc(S(=O)(=O)[O-])c2ccccc12.[Na+]
InChIInChI=1S/C24H31N3O6S.Na/c1-3-22(28)25-13-7-8-15-27-24-19-12-6-5-11-18(19)21(34(30,31)32)17-20(24)33-16-10-9-14-26-23(29)4-2;/h3-6,11-12,17,27H,1-2,7-10,13-16H2,(H,25,28)(H,26,29)(H,30,31,32);/q;+1/p-1
InChIKeyZDESEFMFIAMLQD-UHFFFAOYSA-M
MW511.58 g/mol
LogP-0.30
Rot. Bonds15

About sodium 3-[4-(prop-2-enoylamino)butoxy]-4-[4-(prop-2-enoylamino)butylamino]naphthalene-1-sulfonate

sodium 3-[4-(prop-2-enoylamino)butoxy]-4-[4-(prop-2-enoylamino)butylamino]naphthalene-1-sulfonate (PubChem CID 23714088) has the molecular formula C24H30N3NaO6S and a molecular weight of 511.58 g/mol. Its IUPAC name is sodium 3-[4-(prop-2-enoylamino)butoxy]-4-[4-(prop-2-enoylamino)butylamino]naphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[4-(prop-2-enoylamino)butoxy]-4-[4-(prop-2-enoylamino)butylamino]naphthalene-1-sulfonate
PubChem CID23714088
Molecular FormulaC24H30N3NaO6S
Molecular Weight511.58 g/mol
Exact Mass511.18
IUPAC Namesodium 3-[4-(prop-2-enoylamino)butoxy]-4-[4-(prop-2-enoylamino)butylamino]naphthalene-1-sulfonate
SMILESC=CC(=O)NCCCCNc1c(OCCCCNC(=O)C=C)cc(S(=O)(=O)[O-])c2ccccc12.[Na+]
InChIInChI=1S/C24H31N3O6S.Na/c1-3-22(28)25-13-7-8-15-27-24-19-12-6-5-11-18(19)21(34(30,31)32)17-20(24)33-16-10-9-14-26-23(29)4-2;/h3-6,11-12,17,27H,1-2,7-10,13-16H2,(H,25,28)(H,26,29)(H,30,31,32);/q;+1/p-1
InChIKeyZDESEFMFIAMLQD-UHFFFAOYSA-M
XLogP-0.30
TPSA136.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium 3-[4-(prop-2-enoylamino)butoxy]-4-[4-(prop-2-enoylamino)butylamino]naphthalene-1-sulfonate with MolForge

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Related Compounds

sodium;hydride;4-[4-(prop-2-enoylamino)butoxy]naphthalene-2,7-disulfonic acid
CID 173387108
sodium 4-[[4-[4-(prop-2-enoylamino)butoxy]phenyl]diazenyl]benzenesulfonate
CID 23714074
sodium 2-(6-prop-2-enoyloxyhexoxy)benzenesulfonate
CID 159239707
N-[5-[6-[3,6,7,10,11-pentakis[6-[5-(prop-2-enoylamino)pentylsulfanyl]hexoxy]triphenylen-2-yl]oxyhexylsulfanyl]pentyl]prop-2-enamide
CID 142704928
sodium 8-(prop-2-enoylamino)octane-1-sulfonate
CID 141402013
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
4-(prop-2-enoylamino)butyl 3-[3,4-bis[4-(prop-2-enoylamino)butoxy]phenyl]prop-2-enoate
CID 54434842
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
8-(prop-2-enoylamino)octane-1-sulfonic acid
CID 21454264
lithium 2,3,4-tris(11-prop-2-enoyloxyundecoxy)benzenesulfonate
CID 132514180
N-[3-[4-[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide
CID 11522493
4-[4-hydroxy-1-(4-methoxybutylamino)-9,10-dioxoanthracen-2-yl]oxybutyl prop-2-enoate
CID 134354647

Frequently Asked Questions

What is the IUPAC name of sodium 3-[4-(prop-2-enoylamino)butoxy]-4-[4-(prop-2-enoylamino)butylamino]naphthalene-1-sulfonate?
The IUPAC name of sodium 3-[4-(prop-2-enoylamino)butoxy]-4-[4-(prop-2-enoylamino)butylamino]naphthalene-1-sulfonate (CID 23714088) is sodium 3-[4-(prop-2-enoylamino)butoxy]-4-[4-(prop-2-enoylamino)butylamino]naphthalene-1-sulfonate.
What is the SMILES notation for sodium 3-[4-(prop-2-enoylamino)butoxy]-4-[4-(prop-2-enoylamino)butylamino]naphthalene-1-sulfonate?
The canonical SMILES for sodium 3-[4-(prop-2-enoylamino)butoxy]-4-[4-(prop-2-enoylamino)butylamino]naphthalene-1-sulfonate is C=CC(=O)NCCCCNc1c(OCCCCNC(=O)C=C)cc(S(=O)(=O)[O-])c2ccccc12.[Na+].
What is the InChIKey of sodium 3-[4-(prop-2-enoylamino)butoxy]-4-[4-(prop-2-enoylamino)butylamino]naphthalene-1-sulfonate?
The InChIKey is ZDESEFMFIAMLQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H31N3O6S.Na/c1-3-22(28)25-13-7-8-15-27-24-19-12-6-5-11-18(19)21(34(30,31)32)17-20(24)33-16-10-9-14-26-23(29)4-2;/h3-6,11-12,17,27H,1-2,7-10,13-16H2,(H,25,28)(H,26,29)(H,30,31,32);/q;+1/p-1.
What are the key properties of sodium 3-[4-(prop-2-enoylamino)butoxy]-4-[4-(prop-2-enoylamino)butylamino]naphthalene-1-sulfonate?
sodium 3-[4-(prop-2-enoylamino)butoxy]-4-[4-(prop-2-enoylamino)butylamino]naphthalene-1-sulfonate has a molecular weight of 511.58 g/mol, XLogP of -0.30, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[4-(prop-2-enoylamino)butoxy]-4-[4-(prop-2-enoylamino)butylamino]naphthalene-1-sulfonate is sourced from PubChem (CID 23714088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).