16-[2-[bis[2-(dimethylamino)ethyl]amino]ethyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione

C32H34N4O2 — CID 85470102

IUPAC16-[2-[bis[2-(dimethylamino)ethyl]amino]ethyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione
SMILESCN(C)CCN(CCN(C)C)CCN1C(=O)c2ccc3c4cccc5cccc(c6ccc(c2c36)C1=O)c54
InChIInChI=1S/C32H34N4O2/c1-33(2)15-17-35(18-16-34(3)4)19-20-36-31(37)26-13-11-24-22-9-5-7-21-8-6-10-23(28(21)22)25-12-14-27(32(36)38)30(26)29(24)25/h5-14H,15-20H2,1-4H3
InChIKeyJHCJELDSWNDHDW-UHFFFAOYSA-N
MW506.65 g/mol
LogP4.76
Rot. Bonds9

About 16-[2-[bis[2-(dimethylamino)ethyl]amino]ethyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione

16-[2-[bis[2-(dimethylamino)ethyl]amino]ethyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione (PubChem CID 85470102) has the molecular formula C32H34N4O2 and a molecular weight of 506.65 g/mol. Its IUPAC name is 16-[2-[bis[2-(dimethylamino)ethyl]amino]ethyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione.

Molecular Properties

Compound Name16-[2-[bis[2-(dimethylamino)ethyl]amino]ethyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione
PubChem CID85470102
Molecular FormulaC32H34N4O2
Molecular Weight506.65 g/mol
Exact Mass506.27
IUPAC Name16-[2-[bis[2-(dimethylamino)ethyl]amino]ethyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione
SMILESCN(C)CCN(CCN(C)C)CCN1C(=O)c2ccc3c4cccc5cccc(c6ccc(c2c36)C1=O)c54
InChIInChI=1S/C32H34N4O2/c1-33(2)15-17-35(18-16-34(3)4)19-20-36-31(37)26-13-11-24-22-9-5-7-21-8-6-10-23(28(21)22)25-12-14-27(32(36)38)30(26)29(24)25/h5-14H,15-20H2,1-4H3
InChIKeyJHCJELDSWNDHDW-UHFFFAOYSA-N
XLogP4.76
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16-[2-[bis[2-(dimethylamino)ethyl]amino]ethyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-[2-[bis[2-(dimethylamino)ethyl]amino]ethyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione?
The IUPAC name of 16-[2-[bis[2-(dimethylamino)ethyl]amino]ethyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione (CID 85470102) is 16-[2-[bis[2-(dimethylamino)ethyl]amino]ethyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione.
What is the SMILES notation for 16-[2-[bis[2-(dimethylamino)ethyl]amino]ethyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione?
The canonical SMILES for 16-[2-[bis[2-(dimethylamino)ethyl]amino]ethyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione is CN(C)CCN(CCN(C)C)CCN1C(=O)c2ccc3c4cccc5cccc(c6ccc(c2c36)C1=O)c54.
What is the InChIKey of 16-[2-[bis[2-(dimethylamino)ethyl]amino]ethyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione?
The InChIKey is JHCJELDSWNDHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O2/c1-33(2)15-17-35(18-16-34(3)4)19-20-36-31(37)26-13-11-24-22-9-5-7-21-8-6-10-23(28(21)22)25-12-14-27(32(36)38)30(26)29(24)25/h5-14H,15-20H2,1-4H3.
What are the key properties of 16-[2-[bis[2-(dimethylamino)ethyl]amino]ethyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione?
16-[2-[bis[2-(dimethylamino)ethyl]amino]ethyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione has a molecular weight of 506.65 g/mol, XLogP of 4.76, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[2-[bis[2-(dimethylamino)ethyl]amino]ethyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione is sourced from PubChem (CID 85470102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).