About 1-[1,7-bis[4-(nitrosomethyl)pyridin-1-ium-1-yl]-5-pyridin-1-ium-1-ylhept-2-en-4-yl]pyridin-1-ium-4-carboxamide
1-[1,7-bis[4-(nitrosomethyl)pyridin-1-ium-1-yl]-5-pyridin-1-ium-1-ylhept-2-en-4-yl]pyridin-1-ium-4-carboxamide (PubChem CID 91304072) has the molecular formula C30H33N7O3+4
and a molecular weight of 539.64 g/mol. Its IUPAC name is 1-[1,7-bis[4-(nitrosomethyl)pyridin-1-ium-1-yl]-5-pyridin-1-ium-1-ylhept-2-en-4-yl]pyridin-1-ium-4-carboxamide.
Molecular Properties
| Compound Name | 1-[1,7-bis[4-(nitrosomethyl)pyridin-1-ium-1-yl]-5-pyridin-1-ium-1-ylhept-2-en-4-yl]pyridin-1-ium-4-carboxamide |
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| PubChem CID | 91304072 |
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| Molecular Formula | C30H33N7O3+4 |
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| Molecular Weight | 539.64 g/mol |
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| Exact Mass | 539.26 |
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| IUPAC Name | 1-[1,7-bis[4-(nitrosomethyl)pyridin-1-ium-1-yl]-5-pyridin-1-ium-1-ylhept-2-en-4-yl]pyridin-1-ium-4-carboxamide |
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| SMILES | NC(=O)c1cc[n+](C(C=CC[n+]2ccc(CN=O)cc2)C(CC[n+]2ccc(CN=O)cc2)[n+]2ccccc2)cc1 |
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| InChI | InChI=1S/C30H32N7O3/c31-30(38)27-10-21-37(22-11-27)28(5-4-13-34-16-6-25(7-17-34)23-32-39)29(36-14-2-1-3-15-36)12-20-35-18-8-26(9-19-35)24-33-40/h1-11,14-19,21-22,28-29H,12-13,20,23-24H2,(H-,31,38)/q+3/p+1 |
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| InChIKey | FHZHYHOFLMGFAP-UHFFFAOYSA-O |
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| XLogP | 2.60 |
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| TPSA | 117.47 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 539.64 |
| LogP ≤ 5 | 2.60 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[1,7-bis[4-(nitrosomethyl)pyridin-1-ium-1-yl]-5-pyridin-1-ium-1-ylhept-2-en-4-yl]pyridin-1-ium-4-carboxamide?
The IUPAC name of 1-[1,7-bis[4-(nitrosomethyl)pyridin-1-ium-1-yl]-5-pyridin-1-ium-1-ylhept-2-en-4-yl]pyridin-1-ium-4-carboxamide (CID 91304072) is 1-[1,7-bis[4-(nitrosomethyl)pyridin-1-ium-1-yl]-5-pyridin-1-ium-1-ylhept-2-en-4-yl]pyridin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[1,7-bis[4-(nitrosomethyl)pyridin-1-ium-1-yl]-5-pyridin-1-ium-1-ylhept-2-en-4-yl]pyridin-1-ium-4-carboxamide?
The canonical SMILES for 1-[1,7-bis[4-(nitrosomethyl)pyridin-1-ium-1-yl]-5-pyridin-1-ium-1-ylhept-2-en-4-yl]pyridin-1-ium-4-carboxamide is NC(=O)c1cc[n+](C(C=CC[n+]2ccc(CN=O)cc2)C(CC[n+]2ccc(CN=O)cc2)[n+]2ccccc2)cc1.
What is the InChIKey of 1-[1,7-bis[4-(nitrosomethyl)pyridin-1-ium-1-yl]-5-pyridin-1-ium-1-ylhept-2-en-4-yl]pyridin-1-ium-4-carboxamide?
The InChIKey is FHZHYHOFLMGFAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H32N7O3/c31-30(38)27-10-21-37(22-11-27)28(5-4-13-34-16-6-25(7-17-34)23-32-39)29(36-14-2-1-3-15-36)12-20-35-18-8-26(9-19-35)24-33-40/h1-11,14-19,21-22,28-29H,12-13,20,23-24H2,(H-,31,38)/q+3/p+1.
What are the key properties of 1-[1,7-bis[4-(nitrosomethyl)pyridin-1-ium-1-yl]-5-pyridin-1-ium-1-ylhept-2-en-4-yl]pyridin-1-ium-4-carboxamide?
1-[1,7-bis[4-(nitrosomethyl)pyridin-1-ium-1-yl]-5-pyridin-1-ium-1-ylhept-2-en-4-yl]pyridin-1-ium-4-carboxamide has a molecular weight of 539.64 g/mol, XLogP of 2.60, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,7-bis[4-(nitrosomethyl)pyridin-1-ium-1-yl]-5-pyridin-1-ium-1-ylhept-2-en-4-yl]pyridin-1-ium-4-carboxamide is sourced from PubChem (CID 91304072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).