10,24-bis(3-chloropropyl)-17-(2-methylphenyl)spiro[24-aza-10-azoniaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),3,5,10,12,14,16,19,21,23(28),29-undecaene-2,9'-xanthene]

C53H47Cl2N2O+ — CID 175669932

IUPAC10,24-bis(3-chloropropyl)-17-(2-methylphenyl)spiro[24-aza-10-azoniaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),3,5,10,12,14,16,19,21,23(28),29-undecaene-2,9'-xanthene]
SMILESCc1ccccc1C1=c2cc3ccc4c(c3cc2C2(c3ccccc3Oc3ccccc32)c2cc3c5c(ccc3cc21)N(CCCCl)CCC5)CCC[N+]=4CCCCl
InChIInChI=1S/C53H47Cl2N2O/c1-34-12-2-3-13-37(34)52-42-30-35-20-22-48-38(14-8-26-56(48)28-10-24-54)40(35)32-46(42)53(44-16-4-6-18-50(44)58-51-19-7-5-17-45(51)53)47-33-41-36(31-43(47)52)21-23-49-39(41)15-9-27-57(49)29-11-25-55/h2-7,12-13,16-23,30-33H,8-11,14-15,24-29H2,1H3/q+1
InChIKeyDIOXTOQDHOLHLA-UHFFFAOYSA-N
MW798.88 g/mol
LogP10.80
Rot. Bonds7

About 10,24-bis(3-chloropropyl)-17-(2-methylphenyl)spiro[24-aza-10-azoniaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),3,5,10,12,14,16,19,21,23(28),29-undecaene-2,9'-xanthene]

10,24-bis(3-chloropropyl)-17-(2-methylphenyl)spiro[24-aza-10-azoniaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),3,5,10,12,14,16,19,21,23(28),29-undecaene-2,9'-xanthene] (PubChem CID 175669932) has the molecular formula C53H47Cl2N2O+ and a molecular weight of 798.88 g/mol. Its IUPAC name is 10,24-bis(3-chloropropyl)-17-(2-methylphenyl)spiro[24-aza-10-azoniaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),3,5,10,12,14,16,19,21,23(28),29-undecaene-2,9'-xanthene].

Molecular Properties

Compound Name10,24-bis(3-chloropropyl)-17-(2-methylphenyl)spiro[24-aza-10-azoniaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),3,5,10,12,14,16,19,21,23(28),29-undecaene-2,9'-xanthene]
PubChem CID175669932
Molecular FormulaC53H47Cl2N2O+
Molecular Weight798.88 g/mol
Exact Mass797.31
IUPAC Name10,24-bis(3-chloropropyl)-17-(2-methylphenyl)spiro[24-aza-10-azoniaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),3,5,10,12,14,16,19,21,23(28),29-undecaene-2,9'-xanthene]
SMILESCc1ccccc1C1=c2cc3ccc4c(c3cc2C2(c3ccccc3Oc3ccccc32)c2cc3c5c(ccc3cc21)N(CCCCl)CCC5)CCC[N+]=4CCCCl
InChIInChI=1S/C53H47Cl2N2O/c1-34-12-2-3-13-37(34)52-42-30-35-20-22-48-38(14-8-26-56(48)28-10-24-54)40(35)32-46(42)53(44-16-4-6-18-50(44)58-51-19-7-5-17-45(51)53)47-33-41-36(31-43(47)52)21-23-49-39(41)15-9-27-57(49)29-11-25-55/h2-7,12-13,16-23,30-33H,8-11,14-15,24-29H2,1H3/q+1
InChIKeyDIOXTOQDHOLHLA-UHFFFAOYSA-N
XLogP10.80
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.88
LogP ≤ 510.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 10,24-bis(3-chloropropyl)-17-(2-methylphenyl)spiro[24-aza-10-azoniaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),3,5,10,12,14,16,19,21,23(28),29-undecaene-2,9'-xanthene] with MolForge

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Related Compounds

22-(2-prop-2-ynylphenyl)spiro[31-aza-13-azonianonacyclo[25.7.1.19,13.02,25.04,23.06,21.08,19.031,35.017,36]hexatriaconta-1,3,6,8,13(36),17,19,21,23,25,27(35)-undecaene-5,9'-xanthene]
CID 140923286
22-(2-methoxyphenyl)spiro[31-aza-13-azonianonacyclo[25.7.1.19,13.02,25.04,23.06,21.08,19.031,35.017,36]hexatriaconta-1,3,6,8,13(36),17,19,21,23,25,27(35)-undecaene-5,9'-xanthene]
CID 139318876
spiro[13,31-diazanonacyclo[25.7.1.19,13.02,25.04,23.06,21.08,19.031,35.017,36]hexatriaconta-1,3,6,8,17(36),18,20,23,25,27(35)-decaene-5,9'-xanthene]-22-one
CID 139318856
4-[8,18-bis(2-sulfoethyl)-2-oxa-18-aza-8-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,8,10,12,15,17(22)-heptaen-13-yl]benzene-1,3-dicarboxylic acid
CID 59141760
2-ethoxy-6,20-dimethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene 2-oxide
CID 171770323
10-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenoxazine
CID 135229425
2,7-dimethylspiro[fluorene-9,9'-xanthene]
CID 58250911
2-[6-[3-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propyl]-20-ethyl-2,2-dimethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzoic acid
CID 23528853
11-phenyl-8-spiro[fluorene-9,9'-xanthene]-2'-ylbenzo[a]carbazole
CID 170037885
2-methyl-4-(2-methylbutan-2-yl)spiro[fluorene-9,9'-xanthene]
CID 167086192
5,7-dimethylspiro[9-azaoctacyclo[15.11.1.12,26.03,8.09,29.010,15.019,28.022,27]triaconta-1(28),2(30),3,5,7,10,12,14,17(29),18,20,22(27),23,25-tetradecaene-16,9'-xanthene]
CID 123954219
[1-(7-cyanospiro[fluorene-9,9'-xanthene]-2-yl)naphthalen-2-yl]boronic acid
CID 155767891

Frequently Asked Questions

What is the IUPAC name of 10,24-bis(3-chloropropyl)-17-(2-methylphenyl)spiro[24-aza-10-azoniaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),3,5,10,12,14,16,19,21,23(28),29-undecaene-2,9'-xanthene]?
The IUPAC name of 10,24-bis(3-chloropropyl)-17-(2-methylphenyl)spiro[24-aza-10-azoniaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),3,5,10,12,14,16,19,21,23(28),29-undecaene-2,9'-xanthene] (CID 175669932) is 10,24-bis(3-chloropropyl)-17-(2-methylphenyl)spiro[24-aza-10-azoniaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),3,5,10,12,14,16,19,21,23(28),29-undecaene-2,9'-xanthene].
What is the SMILES notation for 10,24-bis(3-chloropropyl)-17-(2-methylphenyl)spiro[24-aza-10-azoniaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),3,5,10,12,14,16,19,21,23(28),29-undecaene-2,9'-xanthene]?
The canonical SMILES for 10,24-bis(3-chloropropyl)-17-(2-methylphenyl)spiro[24-aza-10-azoniaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),3,5,10,12,14,16,19,21,23(28),29-undecaene-2,9'-xanthene] is Cc1ccccc1C1=c2cc3ccc4c(c3cc2C2(c3ccccc3Oc3ccccc32)c2cc3c5c(ccc3cc21)N(CCCCl)CCC5)CCC[N+]=4CCCCl.
What is the InChIKey of 10,24-bis(3-chloropropyl)-17-(2-methylphenyl)spiro[24-aza-10-azoniaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),3,5,10,12,14,16,19,21,23(28),29-undecaene-2,9'-xanthene]?
The InChIKey is DIOXTOQDHOLHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H47Cl2N2O/c1-34-12-2-3-13-37(34)52-42-30-35-20-22-48-38(14-8-26-56(48)28-10-24-54)40(35)32-46(42)53(44-16-4-6-18-50(44)58-51-19-7-5-17-45(51)53)47-33-41-36(31-43(47)52)21-23-49-39(41)15-9-27-57(49)29-11-25-55/h2-7,12-13,16-23,30-33H,8-11,14-15,24-29H2,1H3/q+1.
What are the key properties of 10,24-bis(3-chloropropyl)-17-(2-methylphenyl)spiro[24-aza-10-azoniaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),3,5,10,12,14,16,19,21,23(28),29-undecaene-2,9'-xanthene]?
10,24-bis(3-chloropropyl)-17-(2-methylphenyl)spiro[24-aza-10-azoniaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),3,5,10,12,14,16,19,21,23(28),29-undecaene-2,9'-xanthene] has a molecular weight of 798.88 g/mol, XLogP of 10.80, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,24-bis(3-chloropropyl)-17-(2-methylphenyl)spiro[24-aza-10-azoniaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),3,5,10,12,14,16,19,21,23(28),29-undecaene-2,9'-xanthene] is sourced from PubChem (CID 175669932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).