4-(3-amino-9,11-dibutyl-10-methylidenebenzo[c]xanthen-7-yl)benzene-1,3-disulfonic acid

C32H33NO7S2 — CID 121360595

IUPAC4-(3-amino-9,11-dibutyl-10-methylidenebenzo[c]xanthen-7-yl)benzene-1,3-disulfonic acid
SMILESC=c1c(CCCC)cc2c(c1CCCC)Oc1c(ccc3cc(N)ccc13)C=2c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C32H33NO7S2/c1-4-6-8-20-17-28-30(26-15-12-23(41(34,35)36)18-29(26)42(37,38)39)27-13-10-21-16-22(33)11-14-25(21)32(27)40-31(28)24(19(20)3)9-7-5-2/h10-18H,3-9,33H2,1-2H3,(H,34,35,36)(H,37,38,39)
InChIKeyDCMSNRJKJDYSHL-UHFFFAOYSA-N
MW607.75 g/mol
LogP5.36
Rot. Bonds9

About 4-(3-amino-9,11-dibutyl-10-methylidenebenzo[c]xanthen-7-yl)benzene-1,3-disulfonic acid

4-(3-amino-9,11-dibutyl-10-methylidenebenzo[c]xanthen-7-yl)benzene-1,3-disulfonic acid (PubChem CID 121360595) has the molecular formula C32H33NO7S2 and a molecular weight of 607.75 g/mol. Its IUPAC name is 4-(3-amino-9,11-dibutyl-10-methylidenebenzo[c]xanthen-7-yl)benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-(3-amino-9,11-dibutyl-10-methylidenebenzo[c]xanthen-7-yl)benzene-1,3-disulfonic acid
PubChem CID121360595
Molecular FormulaC32H33NO7S2
Molecular Weight607.75 g/mol
Exact Mass607.17
IUPAC Name4-(3-amino-9,11-dibutyl-10-methylidenebenzo[c]xanthen-7-yl)benzene-1,3-disulfonic acid
SMILESC=c1c(CCCC)cc2c(c1CCCC)Oc1c(ccc3cc(N)ccc13)C=2c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C32H33NO7S2/c1-4-6-8-20-17-28-30(26-15-12-23(41(34,35)36)18-29(26)42(37,38)39)27-13-10-21-16-22(33)11-14-25(21)32(27)40-31(28)24(19(20)3)9-7-5-2/h10-18H,3-9,33H2,1-2H3,(H,34,35,36)(H,37,38,39)
InChIKeyDCMSNRJKJDYSHL-UHFFFAOYSA-N
XLogP5.36
TPSA143.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.75
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(6-bromo-2,4-dibutyl-3-methylidenexanthen-9-yl)benzene-1,3-disulfonic acid
CID 121360594
5,6-di(pentadecyl)naphthalene-2-sulfonic acid
CID 101319747
5,6-di(undecyl)naphthalene-2-sulfonic acid
CID 101319581
5,6-di(heptadecyl)naphthalene-2-sulfonic acid
CID 101319831
3,4-di(nonyl)naphthalene-1,6-disulfonic acid
CID 174830226
7,8-diheptylnaphthalene-2-sulfonic acid
CID 101319465
4-butyl-3-methylbenzenesulfonic acid
CID 21407834
6,8-dipentylnaphthalene-2-sulfonic acid
CID 101323965
4-(3-methyl-6-methylidenexanthen-9-yl)benzene-1,3-disulfonic acid
CID 20750820
5-hexylnaphthalene-2-sulfonic acid
CID 101315022
3-amino-6-[2-(4-amino-2-sulfophenyl)ethenyl]-2-butylbenzenesulfonic acid
CID 175969185
2-(8-bromo-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl)-5-sulfobenzenesulfonate
CID 140717866

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-9,11-dibutyl-10-methylidenebenzo[c]xanthen-7-yl)benzene-1,3-disulfonic acid?
The IUPAC name of 4-(3-amino-9,11-dibutyl-10-methylidenebenzo[c]xanthen-7-yl)benzene-1,3-disulfonic acid (CID 121360595) is 4-(3-amino-9,11-dibutyl-10-methylidenebenzo[c]xanthen-7-yl)benzene-1,3-disulfonic acid.
What is the SMILES notation for 4-(3-amino-9,11-dibutyl-10-methylidenebenzo[c]xanthen-7-yl)benzene-1,3-disulfonic acid?
The canonical SMILES for 4-(3-amino-9,11-dibutyl-10-methylidenebenzo[c]xanthen-7-yl)benzene-1,3-disulfonic acid is C=c1c(CCCC)cc2c(c1CCCC)Oc1c(ccc3cc(N)ccc13)C=2c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of 4-(3-amino-9,11-dibutyl-10-methylidenebenzo[c]xanthen-7-yl)benzene-1,3-disulfonic acid?
The InChIKey is DCMSNRJKJDYSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO7S2/c1-4-6-8-20-17-28-30(26-15-12-23(41(34,35)36)18-29(26)42(37,38)39)27-13-10-21-16-22(33)11-14-25(21)32(27)40-31(28)24(19(20)3)9-7-5-2/h10-18H,3-9,33H2,1-2H3,(H,34,35,36)(H,37,38,39).
What are the key properties of 4-(3-amino-9,11-dibutyl-10-methylidenebenzo[c]xanthen-7-yl)benzene-1,3-disulfonic acid?
4-(3-amino-9,11-dibutyl-10-methylidenebenzo[c]xanthen-7-yl)benzene-1,3-disulfonic acid has a molecular weight of 607.75 g/mol, XLogP of 5.36, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-9,11-dibutyl-10-methylidenebenzo[c]xanthen-7-yl)benzene-1,3-disulfonic acid is sourced from PubChem (CID 121360595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).