2-[[[4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]methyl-(2-nitrooxyethyl)amino]ethyl nitrate

C27H33N5O14 — CID 167147102

About 2-[[[4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]methyl-(2-nitrooxyethyl)amino]ethyl nitrate

2-[[[4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]methyl-(2-nitrooxyethyl)amino]ethyl nitrate (PubChem CID 167147102) has the molecular formula C27H33N5O14 and a molecular weight of 651.58 g/mol. Its IUPAC name is 2-[[[4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]methyl-(2-nitrooxyethyl)amino]ethyl nitrate.

Molecular Properties

• Compound Name: 2-[[[4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]methyl-(2-nitrooxyethyl)amino]ethyl nitrate
• PubChem CID: 167147102
• Molecular Formula: C27H33N5O14
• Molecular Weight: 651.58 g/mol
• Exact Mass: 651.20
• IUPAC Name: 2-[[[4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]methyl-(2-nitrooxyethyl)amino]ethyl nitrate
• SMILES: CC1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(=O)NCN(CCO[N+](=O)[O-])CCO[N+](=O)[O-])C(=O)C(N(C)C)C3C(O)C21
• InChI: InChI=1S/C27H33N5O14/c1-12-13-5-4-6-14(33)16(13)21(34)17-15(12)22(35)19-20(29(2)3)23(36)18(25(38)27(19,40)24(17)37)26(39)28-11-30(7-9-45-31(41)42)8-10-46-32(43)44/h4-6,12,15,19-20,22,33-35,38,40H,7-11H2,1-3H3,(H,28,39)
• InChIKey: JWPYVINTVRPVIM-UHFFFAOYSA-N
• XLogP: -1.20
• TPSA: 275.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	651.58
LogP ≤ 5	-1.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]methyl-(2-nitrooxyethyl)amino]ethyl nitrate?

The IUPAC name of 2-[[[4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]methyl-(2-nitrooxyethyl)amino]ethyl nitrate (CID 167147102) is 2-[[[4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]methyl-(2-nitrooxyethyl)amino]ethyl nitrate.

What is the SMILES notation for 2-[[[4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]methyl-(2-nitrooxyethyl)amino]ethyl nitrate?

The canonical SMILES for 2-[[[4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]methyl-(2-nitrooxyethyl)amino]ethyl nitrate is CC1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(=O)NCN(CCO[N+](=O)[O-])CCO[N+](=O)[O-])C(=O)C(N(C)C)C3C(O)C21.

What is the InChIKey of 2-[[[4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]methyl-(2-nitrooxyethyl)amino]ethyl nitrate?

The InChIKey is JWPYVINTVRPVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O14/c1-12-13-5-4-6-14(33)16(13)21(34)17-15(12)22(35)19-20(29(2)3)23(36)18(25(38)27(19,40)24(17)37)26(39)28-11-30(7-9-45-31(41)42)8-10-46-32(43)44/h4-6,12,15,19-20,22,33-35,38,40H,7-11H2,1-3H3,(H,28,39).

What are the key properties of 2-[[[4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]methyl-(2-nitrooxyethyl)amino]ethyl nitrate?

2-[[[4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]methyl-(2-nitrooxyethyl)amino]ethyl nitrate has a molecular weight of 651.58 g/mol, XLogP of -1.20, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]methyl-(2-nitrooxyethyl)amino]ethyl nitrate is sourced from PubChem (CID 167147102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).