disodium;4-(carbamoylamino)naphthalene-2,7-disulfonate

C11H8N2Na2O7S2 — CID 87591191

IUPACdisodium;4-(carbamoylamino)naphthalene-2,7-disulfonate
SMILESNC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])ccc12.[Na+].[Na+]
InChIInChI=1S/C11H10N2O7S2.2Na/c12-11(14)13-10-5-8(22(18,19)20)4-6-3-7(21(15,16)17)1-2-9(6)10;;/h1-5H,(H3,12,13,14)(H,15,16,17)(H,18,19,20);;/q;2*+1/p-2
InChIKeyRFBCOHGUPOQTEF-UHFFFAOYSA-L
MW390.31 g/mol
LogP-5.85
Rot. Bonds3

About disodium;4-(carbamoylamino)naphthalene-2,7-disulfonate

disodium;4-(carbamoylamino)naphthalene-2,7-disulfonate (PubChem CID 87591191) has the molecular formula C11H8N2Na2O7S2 and a molecular weight of 390.31 g/mol. Its IUPAC name is disodium;4-(carbamoylamino)naphthalene-2,7-disulfonate.

Molecular Properties

Compound Namedisodium;4-(carbamoylamino)naphthalene-2,7-disulfonate
PubChem CID87591191
Molecular FormulaC11H8N2Na2O7S2
Molecular Weight390.31 g/mol
Exact Mass389.96
IUPAC Namedisodium;4-(carbamoylamino)naphthalene-2,7-disulfonate
SMILESNC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])ccc12.[Na+].[Na+]
InChIInChI=1S/C11H10N2O7S2.2Na/c12-11(14)13-10-5-8(22(18,19)20)4-6-3-7(21(15,16)17)1-2-9(6)10;;/h1-5H,(H3,12,13,14)(H,15,16,17)(H,18,19,20);;/q;2*+1/p-2
InChIKeyRFBCOHGUPOQTEF-UHFFFAOYSA-L
XLogP-5.85
TPSA169.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 5-5.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze disodium;4-(carbamoylamino)naphthalene-2,7-disulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of disodium;4-(carbamoylamino)naphthalene-2,7-disulfonate?
The IUPAC name of disodium;4-(carbamoylamino)naphthalene-2,7-disulfonate (CID 87591191) is disodium;4-(carbamoylamino)naphthalene-2,7-disulfonate.
What is the SMILES notation for disodium;4-(carbamoylamino)naphthalene-2,7-disulfonate?
The canonical SMILES for disodium;4-(carbamoylamino)naphthalene-2,7-disulfonate is NC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])ccc12.[Na+].[Na+].
What is the InChIKey of disodium;4-(carbamoylamino)naphthalene-2,7-disulfonate?
The InChIKey is RFBCOHGUPOQTEF-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H10N2O7S2.2Na/c12-11(14)13-10-5-8(22(18,19)20)4-6-3-7(21(15,16)17)1-2-9(6)10;;/h1-5H,(H3,12,13,14)(H,15,16,17)(H,18,19,20);;/q;2*+1/p-2.
What are the key properties of disodium;4-(carbamoylamino)naphthalene-2,7-disulfonate?
disodium;4-(carbamoylamino)naphthalene-2,7-disulfonate has a molecular weight of 390.31 g/mol, XLogP of -5.85, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-(carbamoylamino)naphthalene-2,7-disulfonate is sourced from PubChem (CID 87591191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).