CID 58795124

C34H49N5 — CID 58795124

IUPAC—
SMILES[CH2-][n+]1c2c3c(-c4ccccc4)c4c1C(CCC4)NC1CCCCC1NCCNC1CCCCC1NC2CCC3
InChIInChI=1S/C34H49N5/c1-39-33-24-13-9-19-30(33)37-28-17-7-5-15-26(28)35-21-22-36-27-16-6-8-18-29(27)38-31-20-10-14-25(34(31)39)32(24)23-11-3-2-4-12-23/h2-4,11-12,26-31,35-38H,1,5-10,13-22H2
InChIKeyQOQCEVBGHGKWKC-UHFFFAOYSA-N
MW527.80 g/mol
LogP5.03
Rot. Bonds1

About CID 58795124

CID 58795124 (PubChem CID 58795124) has the molecular formula C34H49N5 and a molecular weight of 527.80 g/mol.

Molecular Properties

Compound NameCID 58795124
PubChem CID58795124
Molecular FormulaC34H49N5
Molecular Weight527.80 g/mol
Exact Mass527.40
IUPAC Name—
SMILES[CH2-][n+]1c2c3c(-c4ccccc4)c4c1C(CCC4)NC1CCCCC1NCCNC1CCCCC1NC2CCC3
InChIInChI=1S/C34H49N5/c1-39-33-24-13-9-19-30(33)37-28-17-7-5-15-26(28)35-21-22-36-27-16-6-8-18-29(27)38-31-20-10-14-25(34(31)39)32(24)23-11-3-2-4-12-23/h2-4,11-12,26-31,35-38H,1,5-10,13-22H2
InChIKeyQOQCEVBGHGKWKC-UHFFFAOYSA-N
XLogP5.03
TPSA52.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.80
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S,7R,22R,24S)-6,13,16,23,30-pentazahexacyclo[26.3.1.05,31.07,12.017,22.024,29]dotriaconta-1(32),28,30-triene
CID 58758475
(2S,9R,19R,21R)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
CID 59867679
(2S,14R,19R,21R)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
CID 58595835
(4S,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
CID 59602778
(4R,9S,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
CID 162300662
(14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
CID 59897822
(4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline
CID 15650611
carbanide;manganese;(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
CID 146901665
dichloromanganese;(2S,4S,9S,14S,19S,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
CID 59867654
2-phenyl-3-pyrrolidin-2-ylcycloprop-2-en-1-one
CID 126482517
carbanide;manganese;(4S,9S,14S,19S)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;yttrium
CID 58292386
dichloromanganese;(2S,4R,9R,14R,19R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;methane
CID 160828419

Frequently Asked Questions

What is the IUPAC name of CID 58795124?
The IUPAC name of CID 58795124 (CID 58795124) is not available.
What is the SMILES notation for CID 58795124?
The canonical SMILES for CID 58795124 is [CH2-][n+]1c2c3c(-c4ccccc4)c4c1C(CCC4)NC1CCCCC1NCCNC1CCCCC1NC2CCC3.
What is the InChIKey of CID 58795124?
The InChIKey is QOQCEVBGHGKWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N5/c1-39-33-24-13-9-19-30(33)37-28-17-7-5-15-26(28)35-21-22-36-27-16-6-8-18-29(27)38-31-20-10-14-25(34(31)39)32(24)23-11-3-2-4-12-23/h2-4,11-12,26-31,35-38H,1,5-10,13-22H2.
What are the key properties of CID 58795124?
CID 58795124 has a molecular weight of 527.80 g/mol, XLogP of 5.03, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58795124 is sourced from PubChem (CID 58795124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).