1-butyl-2-[(E,3Z)-3-[1-[1-[[5-carboxy-5-(1-carboxybut-3-ynylcarbamoylamino)pentyl]amino]-1-oxohexan-2-yl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate

C45H59N5O9S — CID 162474837

IUPAC1-butyl-2-[(E,3Z)-3-[1-[1-[[5-carboxy-5-(1-carboxybut-3-ynylcarbamoylamino)pentyl]amino]-1-oxohexan-2-yl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate
SMILESC#CCC(NC(=O)NC(CCCCNC(=O)C(CCCC)N1/C(=C\C=C\C2=[N+](CCCC)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2ccccc21)C(=O)O)C(=O)O
InChIInChI=1S/C45H59N5O9S/c1-8-11-21-37(40(51)46-27-16-15-20-34(42(54)55)48-43(56)47-33(18-10-3)41(52)53)50-36-22-14-13-19-31(36)44(4,5)39(50)24-17-23-38-45(6,7)32-29-30(60(57,58)59)25-26-35(32)49(38)28-12-9-2/h3,13-14,17,19,22-26,29,33-34,37H,8-9,11-12,15-16,18,20-21,27-28H2,1-2,4-7H3,(H5-,46,47,48,51,52,53,54,55,56,57,58,59)
InChIKeyJKQSBFVEBYOWQL-UHFFFAOYSA-N
MW846.06 g/mol
LogP6.08
Rot. Bonds21

About 1-butyl-2-[(E,3Z)-3-[1-[1-[[5-carboxy-5-(1-carboxybut-3-ynylcarbamoylamino)pentyl]amino]-1-oxohexan-2-yl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate

1-butyl-2-[(E,3Z)-3-[1-[1-[[5-carboxy-5-(1-carboxybut-3-ynylcarbamoylamino)pentyl]amino]-1-oxohexan-2-yl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate (PubChem CID 162474837) has the molecular formula C45H59N5O9S and a molecular weight of 846.06 g/mol. Its IUPAC name is 1-butyl-2-[(E,3Z)-3-[1-[1-[[5-carboxy-5-(1-carboxybut-3-ynylcarbamoylamino)pentyl]amino]-1-oxohexan-2-yl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate.

Molecular Properties

Compound Name1-butyl-2-[(E,3Z)-3-[1-[1-[[5-carboxy-5-(1-carboxybut-3-ynylcarbamoylamino)pentyl]amino]-1-oxohexan-2-yl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate
PubChem CID162474837
Molecular FormulaC45H59N5O9S
Molecular Weight846.06 g/mol
Exact Mass845.40
IUPAC Name1-butyl-2-[(E,3Z)-3-[1-[1-[[5-carboxy-5-(1-carboxybut-3-ynylcarbamoylamino)pentyl]amino]-1-oxohexan-2-yl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate
SMILESC#CCC(NC(=O)NC(CCCCNC(=O)C(CCCC)N1/C(=C\C=C\C2=[N+](CCCC)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2ccccc21)C(=O)O)C(=O)O
InChIInChI=1S/C45H59N5O9S/c1-8-11-21-37(40(51)46-27-16-15-20-34(42(54)55)48-43(56)47-33(18-10-3)41(52)53)50-36-22-14-13-19-31(36)44(4,5)39(50)24-17-23-38-45(6,7)32-29-30(60(57,58)59)25-26-35(32)49(38)28-12-9-2/h3,13-14,17,19,22-26,29,33-34,37H,8-9,11-12,15-16,18,20-21,27-28H2,1-2,4-7H3,(H5-,46,47,48,51,52,53,54,55,56,57,58,59)
InChIKeyJKQSBFVEBYOWQL-UHFFFAOYSA-N
XLogP6.08
TPSA208.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.06
LogP ≤ 56.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-butyl-2-[(E,3Z)-3-[1-[1-[[5-carboxy-5-(1-carboxybut-3-ynylcarbamoylamino)pentyl]amino]-1-oxohexan-2-yl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(E,3Z)-3-[1-[1-[[5-carboxy-5-(1-carboxybut-3-ynylcarbamoylamino)pentyl]amino]-1-oxohexan-2-yl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate?
The IUPAC name of 1-butyl-2-[(E,3Z)-3-[1-[1-[[5-carboxy-5-(1-carboxybut-3-ynylcarbamoylamino)pentyl]amino]-1-oxohexan-2-yl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate (CID 162474837) is 1-butyl-2-[(E,3Z)-3-[1-[1-[[5-carboxy-5-(1-carboxybut-3-ynylcarbamoylamino)pentyl]amino]-1-oxohexan-2-yl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate.
What is the SMILES notation for 1-butyl-2-[(E,3Z)-3-[1-[1-[[5-carboxy-5-(1-carboxybut-3-ynylcarbamoylamino)pentyl]amino]-1-oxohexan-2-yl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate?
The canonical SMILES for 1-butyl-2-[(E,3Z)-3-[1-[1-[[5-carboxy-5-(1-carboxybut-3-ynylcarbamoylamino)pentyl]amino]-1-oxohexan-2-yl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate is C#CCC(NC(=O)NC(CCCCNC(=O)C(CCCC)N1/C(=C\C=C\C2=[N+](CCCC)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2ccccc21)C(=O)O)C(=O)O.
What is the InChIKey of 1-butyl-2-[(E,3Z)-3-[1-[1-[[5-carboxy-5-(1-carboxybut-3-ynylcarbamoylamino)pentyl]amino]-1-oxohexan-2-yl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate?
The InChIKey is JKQSBFVEBYOWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H59N5O9S/c1-8-11-21-37(40(51)46-27-16-15-20-34(42(54)55)48-43(56)47-33(18-10-3)41(52)53)50-36-22-14-13-19-31(36)44(4,5)39(50)24-17-23-38-45(6,7)32-29-30(60(57,58)59)25-26-35(32)49(38)28-12-9-2/h3,13-14,17,19,22-26,29,33-34,37H,8-9,11-12,15-16,18,20-21,27-28H2,1-2,4-7H3,(H5-,46,47,48,51,52,53,54,55,56,57,58,59).
What are the key properties of 1-butyl-2-[(E,3Z)-3-[1-[1-[[5-carboxy-5-(1-carboxybut-3-ynylcarbamoylamino)pentyl]amino]-1-oxohexan-2-yl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate?
1-butyl-2-[(E,3Z)-3-[1-[1-[[5-carboxy-5-(1-carboxybut-3-ynylcarbamoylamino)pentyl]amino]-1-oxohexan-2-yl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate has a molecular weight of 846.06 g/mol, XLogP of 6.08, 21 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(E,3Z)-3-[1-[1-[[5-carboxy-5-(1-carboxybut-3-ynylcarbamoylamino)pentyl]amino]-1-oxohexan-2-yl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate is sourced from PubChem (CID 162474837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).