sodium;4-[(3E)-3-butan-2-ylidene-6-(diethylamino)xanthen-9-yl]-3-sulfobenzenesulfonate;diiodovanadium

C27H28I2NNaO7S2V — CID 158791063

IUPACsodium;4-[(3E)-3-butan-2-ylidene-6-(diethylamino)xanthen-9-yl]-3-sulfobenzenesulfonate;diiodovanadium
SMILESCC/C(C)=c1\ccc2c(c1)Oc1cc(N(CC)CC)ccc1C=2c1ccc(S(=O)(=O)[O-])cc1S(=O)(=O)O.I[V]I.[Na+]
InChIInChI=1S/C27H29NO7S2.2HI.Na.V/c1-5-17(4)18-8-11-21-24(14-18)35-25-15-19(28(6-2)7-3)9-12-22(25)27(21)23-13-10-20(36(29,30)31)16-26(23)37(32,33)34;;;;/h8-16H,5-7H2,1-4H3,(H,29,30,31)(H,32,33,34);2*1H;;/q;;;+1;+2/p-3/b18-17+;;;;
InChIKeyISGZPBSYXRCRHM-MJCKVQKWSA-K
MW870.40 g/mol
LogP2.39
Rot. Bonds7

About sodium;4-[(3E)-3-butan-2-ylidene-6-(diethylamino)xanthen-9-yl]-3-sulfobenzenesulfonate;diiodovanadium

sodium;4-[(3E)-3-butan-2-ylidene-6-(diethylamino)xanthen-9-yl]-3-sulfobenzenesulfonate;diiodovanadium (PubChem CID 158791063) has the molecular formula C27H28I2NNaO7S2V and a molecular weight of 870.40 g/mol. Its IUPAC name is sodium;4-[(3E)-3-butan-2-ylidene-6-(diethylamino)xanthen-9-yl]-3-sulfobenzenesulfonate;diiodovanadium.

Molecular Properties

Compound Namesodium;4-[(3E)-3-butan-2-ylidene-6-(diethylamino)xanthen-9-yl]-3-sulfobenzenesulfonate;diiodovanadium
PubChem CID158791063
Molecular FormulaC27H28I2NNaO7S2V
Molecular Weight870.40 g/mol
Exact Mass869.87
IUPAC Namesodium;4-[(3E)-3-butan-2-ylidene-6-(diethylamino)xanthen-9-yl]-3-sulfobenzenesulfonate;diiodovanadium
SMILESCC/C(C)=c1\ccc2c(c1)Oc1cc(N(CC)CC)ccc1C=2c1ccc(S(=O)(=O)[O-])cc1S(=O)(=O)O.I[V]I.[Na+]
InChIInChI=1S/C27H29NO7S2.2HI.Na.V/c1-5-17(4)18-8-11-21-24(14-18)35-25-15-19(28(6-2)7-3)9-12-22(25)27(21)23-13-10-20(36(29,30)31)16-26(23)37(32,33)34;;;;/h8-16H,5-7H2,1-4H3,(H,29,30,31)(H,32,33,34);2*1H;;/q;;;+1;+2/p-3/b18-17+;;;;
InChIKeyISGZPBSYXRCRHM-MJCKVQKWSA-K
XLogP2.39
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500870.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-chlorosulfonyl-2-[3-(diethylamino)-6-pentan-3-ylidenexanthen-9-yl]benzenesulfonic acid
CID 59561742
2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-sulfinobenzenesulfonic acid
CID 130357980
2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-[[5-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]benzenesulfonic acid
CID 118263539
5-(diethylamino)-2-[4-(diethylamino)-2-sulfophenyl]benzenesulfonic acid
CID 146305575
2-[[4-[2-[[4-[3-(diethylamino)-6-methylidenexanthen-9-yl]-3-sulfophenyl]sulfonylamino]ethylamino]-6-[2-[[4-(3-methylidene-6-pentan-3-ylxanthen-9-yl)-3-sulfophenyl]sulfonylamino]ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 90253621
4-(3-methyl-6-methylidenexanthen-9-yl)benzene-1,3-disulfonic acid
CID 20750820
N,N-diethyl-6-methylidene-9-(4-methylphenyl)xanthen-3-amine
CID 146319603
4-[3-(dimethylamino)-6-[ethyl(methyl)amino]-3-methylxanthen-9-yl]benzene-1,3-disulfonic acid
CID 121388972
calcium bis(3-(diethylamino)benzenesulfonate)
CID 102504056
5-[3,6-bis(diethylamino)xanthen-9-ylidene]benzotriazole-4-carboxylic acid
CID 122174015
2-[(6E)-3-(aminomethyl)-6-(aminomethylidene)xanthen-9-yl]benzenesulfonic acid
CID 146847452
N,N-diethyl-9-(2-fluoro-5-methylpyrimidin-4-yl)-6-methylidenexanthen-3-amine
CID 146319587

Frequently Asked Questions

What is the IUPAC name of sodium;4-[(3E)-3-butan-2-ylidene-6-(diethylamino)xanthen-9-yl]-3-sulfobenzenesulfonate;diiodovanadium?
The IUPAC name of sodium;4-[(3E)-3-butan-2-ylidene-6-(diethylamino)xanthen-9-yl]-3-sulfobenzenesulfonate;diiodovanadium (CID 158791063) is sodium;4-[(3E)-3-butan-2-ylidene-6-(diethylamino)xanthen-9-yl]-3-sulfobenzenesulfonate;diiodovanadium.
What is the SMILES notation for sodium;4-[(3E)-3-butan-2-ylidene-6-(diethylamino)xanthen-9-yl]-3-sulfobenzenesulfonate;diiodovanadium?
The canonical SMILES for sodium;4-[(3E)-3-butan-2-ylidene-6-(diethylamino)xanthen-9-yl]-3-sulfobenzenesulfonate;diiodovanadium is CC/C(C)=c1\ccc2c(c1)Oc1cc(N(CC)CC)ccc1C=2c1ccc(S(=O)(=O)[O-])cc1S(=O)(=O)O.I[V]I.[Na+].
What is the InChIKey of sodium;4-[(3E)-3-butan-2-ylidene-6-(diethylamino)xanthen-9-yl]-3-sulfobenzenesulfonate;diiodovanadium?
The InChIKey is ISGZPBSYXRCRHM-MJCKVQKWSA-K. The full InChI is InChI=1S/C27H29NO7S2.2HI.Na.V/c1-5-17(4)18-8-11-21-24(14-18)35-25-15-19(28(6-2)7-3)9-12-22(25)27(21)23-13-10-20(36(29,30)31)16-26(23)37(32,33)34;;;;/h8-16H,5-7H2,1-4H3,(H,29,30,31)(H,32,33,34);2*1H;;/q;;;+1;+2/p-3/b18-17+;;;;.
What are the key properties of sodium;4-[(3E)-3-butan-2-ylidene-6-(diethylamino)xanthen-9-yl]-3-sulfobenzenesulfonate;diiodovanadium?
sodium;4-[(3E)-3-butan-2-ylidene-6-(diethylamino)xanthen-9-yl]-3-sulfobenzenesulfonate;diiodovanadium has a molecular weight of 870.40 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-[(3E)-3-butan-2-ylidene-6-(diethylamino)xanthen-9-yl]-3-sulfobenzenesulfonate;diiodovanadium is sourced from PubChem (CID 158791063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).